./iterations/neb0_image08_iter54_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 20:17:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 2 2.35 3 2.36 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.662 0.516- 76 1.62 43 1.69 80 1.69 78 1.75 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.357 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39
27 0.609 0.540 0.309- 52 1.67 26 2.37 30 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.37 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 0.600 0.465 0.691- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.590 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.362 0.595 0.518- 26 1.62 11 1.69
44 0.112 0.589 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.122 0.604 0.778- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.596 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 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 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.704- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.945 0.623 0.524- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.753 0.659- 79 0.99
74 0.437 0.688 0.653- 42 1.70 11 1.75
75 0.785 0.680 0.718- 42 1.60
76 0.275 0.681 0.384- 11 1.62
77 0.552 0.679 0.887- 42 1.60
78 0.141 0.664 0.575- 11 1.75
79 0.436 0.792 0.659- 73 0.99
80 0.557 0.675 0.466- 11 1.69
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)
0.849388980 0.307650720 0.062807970
0.849923890 0.385162620 0.444492100
0.099359510 0.307436800 0.192793810
0.099632990 0.383451480 0.317979280
0.859057180 0.541934090 0.438523910
0.105072660 0.538277170 0.306602190
0.850190150 0.458652910 0.066025200
0.845574340 0.229752350 0.442230370
0.100336970 0.458856940 0.194015890
0.095423770 0.229005350 0.313747570
0.352561090 0.661796990 0.516061640
0.849719670 0.307990580 0.564961580
0.849918690 0.384223880 0.938798240
0.099726320 0.309206140 0.694256140
0.100408510 0.387778680 0.812480600
0.850960240 0.537324810 0.950992840
0.101888610 0.542856280 0.822756420
0.850891630 0.464111070 0.561402550
0.845607630 0.229018840 0.942639550
0.100576450 0.466708710 0.691642450
0.095798810 0.230158790 0.814875190
0.349200920 0.307676310 0.062775530
0.349425060 0.386036860 0.444676000
0.599202070 0.307805160 0.192727100
0.599804850 0.383779900 0.318475040
0.356712170 0.542249160 0.434223400
0.609003970 0.539704430 0.308570470
0.352129390 0.458494890 0.067933370
0.345410710 0.229730220 0.442060220
0.602722060 0.459704040 0.195934710
0.595535650 0.229365730 0.313868100
0.349065070 0.308317760 0.564284380
0.350231000 0.384360910 0.939548560
0.599120990 0.308451060 0.693581160
0.599721840 0.386498390 0.812441790
0.351655230 0.536731030 0.952982010
0.599551600 0.540653170 0.821388240
0.350537130 0.465257820 0.561032090
0.345782430 0.229011360 0.942765240
0.600337610 0.464794810 0.691483010
0.595577030 0.229731330 0.814632730
0.589600790 0.661794010 0.747809590
0.361671090 0.595058010 0.517988330
0.112247060 0.589480490 0.208994090
0.334656870 0.178264420 0.540615460
0.084308450 0.177292210 0.215952790
0.364182270 0.588910590 0.047001140
0.122103340 0.603667320 0.778355490
0.334484850 0.177495670 0.041078940
0.084629020 0.179530710 0.714049640
0.869208040 0.591527420 0.535871940
0.615783270 0.590983010 0.211202800
0.834382150 0.178360850 0.540926720
0.584669270 0.177727410 0.215845960
0.861028170 0.589744670 0.044588190
0.596451100 0.596294230 0.745885380
0.834559140 0.177488770 0.040907470
0.584542650 0.178884290 0.714452770
0.011826730 0.593814130 0.149525790
0.933550470 0.175130520 0.601174520
0.183295600 0.173736950 0.155795640
0.263553830 0.594120160 0.106264240
0.091191130 0.624197430 0.704194870
0.933554060 0.173876850 0.101047650
0.184161070 0.175754170 0.654256850
0.944775620 0.622723800 0.523928720
0.514056930 0.594999490 0.152584480
0.433766760 0.174721840 0.600772990
0.683673410 0.174143600 0.155705880
0.761747040 0.594618260 0.105297150
0.433502290 0.173991690 0.101234920
0.683863980 0.175373070 0.654395150
0.434944040 0.752606360 0.659156130
0.437371770 0.688481780 0.652746950
0.784777420 0.679728730 0.717787430
0.275361380 0.680955540 0.383978440
0.551824070 0.678600200 0.887394860
0.140734300 0.663520050 0.575218170
0.436204730 0.791689960 0.658546340
0.557053690 0.675436130 0.466248830
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)
0.84938898 0.30765072 0.06280797
0.84992389 0.38516262 0.44449210
0.09935951 0.30743680 0.19279381
0.09963299 0.38345148 0.31797928
0.85905718 0.54193409 0.43852391
0.10507266 0.53827717 0.30660219
0.85019015 0.45865291 0.06602520
0.84557434 0.22975235 0.44223037
0.10033697 0.45885694 0.19401589
0.09542377 0.22900535 0.31374757
0.35256109 0.66179699 0.51606164
0.84971967 0.30799058 0.56496158
0.84991869 0.38422388 0.93879824
0.09972632 0.30920614 0.69425614
0.10040851 0.38777868 0.81248060
0.85096024 0.53732481 0.95099284
0.10188861 0.54285628 0.82275642
0.85089163 0.46411107 0.56140255
0.84560763 0.22901884 0.94263955
0.10057645 0.46670871 0.69164245
0.09579881 0.23015879 0.81487519
0.34920092 0.30767631 0.06277553
0.34942506 0.38603686 0.44467600
0.59920207 0.30780516 0.19272710
0.59980485 0.38377990 0.31847504
0.35671217 0.54224916 0.43422340
0.60900397 0.53970443 0.30857047
0.35212939 0.45849489 0.06793337
0.34541071 0.22973022 0.44206022
0.60272206 0.45970404 0.19593471
0.59553565 0.22936573 0.31386810
0.34906507 0.30831776 0.56428438
0.35023100 0.38436091 0.93954856
0.59912099 0.30845106 0.69358116
0.59972184 0.38649839 0.81244179
0.35165523 0.53673103 0.95298201
0.59955160 0.54065317 0.82138824
0.35053713 0.46525782 0.56103209
0.34578243 0.22901136 0.94276524
0.60033761 0.46479481 0.69148301
0.59557703 0.22973133 0.81463273
0.58960079 0.66179401 0.74780959
0.36167109 0.59505801 0.51798833
0.11224706 0.58948049 0.20899409
0.33465687 0.17826442 0.54061546
0.08430845 0.17729221 0.21595279
0.36418227 0.58891059 0.04700114
0.12210334 0.60366732 0.77835549
0.33448485 0.17749567 0.04107894
0.08462902 0.17953071 0.71404964
0.86920804 0.59152742 0.53587194
0.61578327 0.59098301 0.21120280
0.83438215 0.17836085 0.54092672
0.58466927 0.17772741 0.21584596
0.86102817 0.58974467 0.04458819
0.59645110 0.59629423 0.74588538
0.83455914 0.17748877 0.04090747
0.58454265 0.17888429 0.71445277
0.01182673 0.59381413 0.14952579
0.93355047 0.17513052 0.60117452
0.18329560 0.17373695 0.15579564
0.26355383 0.59412016 0.10626424
0.09119113 0.62419743 0.70419487
0.93355406 0.17387685 0.10104765
0.18416107 0.17575417 0.65425685
0.94477562 0.62272380 0.52392872
0.51405693 0.59499949 0.15258448
0.43376676 0.17472184 0.60077299
0.68367341 0.17414360 0.15570588
0.76174704 0.59461826 0.10529715
0.43350229 0.17399169 0.10123492
0.68386398 0.17537307 0.65439515
0.43494404 0.75260636 0.65915613
0.43737177 0.68848178 0.65274695
0.78477742 0.67972873 0.71778743
0.27536138 0.68095554 0.38397844
0.55182407 0.67860020 0.88739486
0.14073430 0.66352005 0.57521817
0.43620473 0.79168996 0.65854634
0.55705369 0.67543613 0.46624883
position of ions in cartesian coordinates (Angst):
6.50895269 7.79162366 0.68066630
6.51305176 9.75470555 4.81707646
0.76140186 7.78620588 2.08935665
0.76349757 9.71136887 3.44602413
6.58304108 13.72513115 4.75239763
0.80518230 13.63251526 3.32272765
6.51509214 11.61593533 0.71553226
6.47972072 5.81875397 4.79256550
0.76889223 11.62110263 2.10260064
0.73124189 5.79983530 3.40016399
2.70171089 16.76080293 5.59269417
6.51148680 7.80023103 6.12263553
6.51301191 9.73093083 10.17400061
0.76421276 7.83101654 7.52383430
0.76944045 9.82096041 8.80506351
6.52099342 13.60839560 10.30615667
0.78078261 13.74848672 8.91642524
6.52046765 11.75416978 6.08406540
6.47997583 5.80017695 10.21562989
0.77072739 11.81995813 7.49550906
0.73411586 5.82904755 8.83101430
2.67596157 7.79227176 0.68031474
2.67767918 9.77684672 4.81906943
4.59174538 7.79553504 2.08863369
4.59636455 9.71968650 3.45139681
2.73352103 13.73311068 4.70579188
4.66685832 13.66866234 3.34405841
2.69840273 11.61193328 0.73621159
2.64691681 5.81819350 4.79072154
4.61871942 11.64255646 2.12339540
4.56364924 5.80896235 3.40147021
2.67492054 7.80851725 6.11529654
2.68385518 9.73440128 10.18213203
4.59112406 7.81189324 7.51651936
4.59572843 9.78853552 8.80464291
2.69476919 13.59335741 10.32771382
4.59442387 13.69269031 8.90159792
2.68620108 11.78321260 6.08005063
2.64976534 5.79998751 10.21699202
4.60044714 11.77148632 7.49378116
4.56396634 5.81822161 8.82838670
4.51816981 16.76072746 8.10420696
2.77152173 15.07055817 5.61357421
0.86016045 14.92930079 2.26492329
2.56450906 4.51476035 5.85879030
0.64606408 4.49013797 2.34033653
2.79076515 14.91486738 0.50936357
0.93569010 15.28859928 8.43524082
2.56319085 4.49529084 0.44518315
0.64852064 4.54683067 7.73834160
6.66082813 14.98114174 5.80738354
4.71880878 14.96735391 2.28885966
6.39395385 4.51720256 5.86216351
4.48037908 4.50115993 2.33917879
6.59814497 14.93599146 0.48321381
4.57066442 15.10186693 8.08335379
6.39531015 4.49511609 0.44332489
4.47940878 4.53045931 7.74271043
0.09062941 15.03905542 1.62044986
7.15389061 4.43539058 6.51508458
1.40461251 4.40009674 1.68839786
2.01963935 15.04680600 1.15161320
0.69880675 15.80854895 7.63154290
7.15391812 4.40363988 1.09507966
1.41124470 4.45118526 7.09035159
7.23991005 15.77122750 5.67795176
3.93926966 15.06907608 1.65359768
3.32399806 4.42504026 6.51073309
5.23905771 4.41039564 1.68742511
5.83734374 15.05942098 1.14113259
3.32197140 4.40654834 1.09710915
5.24051807 4.44153345 7.09185038
3.33301967 19.06065919 7.14344636
3.35162361 17.43662726 7.07398841
6.01382785 17.21494576 7.77884900
2.11012179 17.24601620 4.16127419
4.22868303 17.18636439 9.61692882
1.07846101 16.80444149 6.23378887
3.34268047 20.05049826 7.13683791
4.26875813 17.10623052 5.05285980
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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 2349
Maximum index for augmentation-charges 4210 (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) : 0.2102599E+04 (-0.1160321E+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 = 23807.75900359
-Hartree energ DENC = -37983.04032032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12550011
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00807723
eigenvalues EBANDS = -532.34092866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.59868484 eV
energy without entropy = 2102.59060761 energy(sigma->0) = 2102.59599243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244701E+04 (-0.2154310E+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 = 23807.75900359
-Hartree energ DENC = -37983.04032032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12550011
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01793518
eigenvalues EBANDS = -2777.05141709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.10194564 eV
energy without entropy = -142.11988082 energy(sigma->0) = -142.10792403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240585E+03 (-0.3207714E+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 = 23807.75900359
-Hartree energ DENC = -37983.04032032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12550011
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02229755
eigenvalues EBANDS = -3101.06970002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.16046131 eV
energy without entropy = -466.13816376 energy(sigma->0) = -466.15302879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1277644E+02 (-0.1272571E+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 = 23807.75900359
-Hartree energ DENC = -37983.04032032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12550011
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02514779
eigenvalues EBANDS = -3113.84329299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93690451 eV
energy without entropy = -478.91175672 energy(sigma->0) = -478.92852192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4606233E+00 (-0.4603952E+00)
number of electron 326.0000025 magnetization
augmentation part 12.2150232 magnetization
Broyden mixing:
rms(total) = 0.42736E+01 rms(broyden)= 0.42702E+01
rms(prec ) = 0.44601E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -37983.04032032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12550011
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02523418
eigenvalues EBANDS = -3114.30382994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.39752786 eV
energy without entropy = -479.37229367 energy(sigma->0) = -479.38911646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3177913E+02 (-0.1438636E+02)
number of electron 326.0000026 magnetization
augmentation part 9.4385592 magnetization
Broyden mixing:
rms(total) = 0.27097E+01 rms(broyden)= 0.27077E+01
rms(prec ) = 0.27688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9070
0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38389.01775734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43997209
PAW double counting = 19899.61500110 -19230.66584730
entropy T*S EENTRO = 0.01171634
eigenvalues EBANDS = -2696.64236021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61839753 eV
energy without entropy = -447.63011387 energy(sigma->0) = -447.62230298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7578126E+00 (-0.5891358E+01)
number of electron 326.0000018 magnetization
augmentation part 9.1190680 magnetization
Broyden mixing:
rms(total) = 0.13669E+01 rms(broyden)= 0.13651E+01
rms(prec ) = 0.14364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
1.1995 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38441.28934865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44560102
PAW double counting = 26858.79725714 -26189.87276712
entropy T*S EENTRO = -0.01441041
eigenvalues EBANDS = -2649.08341988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.37621010 eV
energy without entropy = -448.36179969 energy(sigma->0) = -448.37140663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.1487018E+01 (-0.8501039E+00)
number of electron 326.0000027 magnetization
augmentation part 9.0168595 magnetization
Broyden mixing:
rms(total) = 0.99673E+00 rms(broyden)= 0.99421E+00
rms(prec ) = 0.10755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
1.2815 1.2815 0.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38448.50911868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04167601
PAW double counting = 30828.44111937 -30159.13665049
entropy T*S EENTRO = 0.00446768
eigenvalues EBANDS = -2643.37156331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.88919163 eV
energy without entropy = -446.89365931 energy(sigma->0) = -446.89068085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.4374691E+00 (-0.1382277E+01)
number of electron 326.0000021 magnetization
augmentation part 9.4212121 magnetization
Broyden mixing:
rms(total) = 0.55543E+00 rms(broyden)= 0.55116E+00
rms(prec ) = 0.64292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.2129 0.9623 0.9623 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38464.46511505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.33825873
PAW double counting = 32876.57470531 -32207.08040778
entropy T*S EENTRO = -0.01388828
eigenvalues EBANDS = -2628.44615324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.45172251 eV
energy without entropy = -446.43783423 energy(sigma->0) = -446.44709308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3897267E+00 (-0.8841007E-01)
number of electron 326.0000029 magnetization
augmentation part 9.1007519 magnetization
Broyden mixing:
rms(total) = 0.58299E+00 rms(broyden)= 0.57903E+00
rms(prec ) = 0.65764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
2.2700 1.0464 1.0464 0.6976 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38494.56312928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38263425
PAW double counting = 34961.72063467 -34292.46137707
entropy T*S EENTRO = -0.00586466
eigenvalues EBANDS = -2600.77577151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06199580 eV
energy without entropy = -446.05613114 energy(sigma->0) = -446.06004092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2453412E+00 (-0.3588700E+00)
number of electron 326.0000022 magnetization
augmentation part 9.3089866 magnetization
Broyden mixing:
rms(total) = 0.34863E+00 rms(broyden)= 0.34387E+00
rms(prec ) = 0.40178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.3074 1.3212 0.9501 0.9501 0.5385 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38499.75997501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67473205
PAW double counting = 34999.54027014 -34330.18516493
entropy T*S EENTRO = -0.04473111
eigenvalues EBANDS = -2595.68266357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81665464 eV
energy without entropy = -445.77192353 energy(sigma->0) = -445.80174427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2698395E-01 (-0.1310957E+00)
number of electron 326.0000025 magnetization
augmentation part 9.1498162 magnetization
Broyden mixing:
rms(total) = 0.24067E+00 rms(broyden)= 0.23811E+00
rms(prec ) = 0.26934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
2.1918 1.7183 0.8744 0.8744 0.9542 0.5247 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38498.34283920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86026608
PAW double counting = 34985.39140279 -34316.01001159
entropy T*S EENTRO = -0.04692196
eigenvalues EBANDS = -2597.28244461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78967069 eV
energy without entropy = -445.74274873 energy(sigma->0) = -445.77403004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2617704E-02 (-0.6926829E-01)
number of electron 326.0000023 magnetization
augmentation part 9.2834483 magnetization
Broyden mixing:
rms(total) = 0.23217E+00 rms(broyden)= 0.23034E+00
rms(prec ) = 0.26773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
2.3608 2.3608 0.8833 0.8833 0.8851 0.8851 0.4661 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.92705704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78049009
PAW double counting = 34815.66572442 -34146.19553768
entropy T*S EENTRO = -0.06787096
eigenvalues EBANDS = -2597.68891501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79228839 eV
energy without entropy = -445.72441744 energy(sigma->0) = -445.76966474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2713982E-01 (-0.2345581E-01)
number of electron 326.0000025 magnetization
augmentation part 9.2092255 magnetization
Broyden mixing:
rms(total) = 0.49176E-01 rms(broyden)= 0.46197E-01
rms(prec ) = 0.52615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.6985 2.4975 1.1355 0.8747 0.8747 0.8791 0.8791 0.4508 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.56630519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87347260
PAW double counting = 34709.42630369 -34039.93334809
entropy T*S EENTRO = -0.07430221
eigenvalues EBANDS = -2598.13184717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76514857 eV
energy without entropy = -445.69084637 energy(sigma->0) = -445.74038117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6913667E-02 (-0.1459376E-02)
number of electron 326.0000025 magnetization
augmentation part 9.2124415 magnetization
Broyden mixing:
rms(total) = 0.55040E-01 rms(broyden)= 0.54884E-01
rms(prec ) = 0.62896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.7704 2.4728 1.2272 0.9060 0.9060 0.8035 0.8035 0.6758 0.4625 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.34145813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91311018
PAW double counting = 34647.63808350 -33978.11880093
entropy T*S EENTRO = -0.07386861
eigenvalues EBANDS = -2598.43000605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77206224 eV
energy without entropy = -445.69819363 energy(sigma->0) = -445.74743937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7276720E-03 (-0.4764540E-03)
number of electron 326.0000025 magnetization
augmentation part 9.2221860 magnetization
Broyden mixing:
rms(total) = 0.23532E-01 rms(broyden)= 0.23467E-01
rms(prec ) = 0.27291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
2.9394 2.4227 1.3122 0.9890 0.9890 0.8719 0.7841 0.7841 0.2936 0.4532
0.5574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.64087157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93513985
PAW double counting = 34642.76388237 -33973.24498291
entropy T*S EENTRO = -0.07612602
eigenvalues EBANDS = -2598.14925409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77133457 eV
energy without entropy = -445.69520855 energy(sigma->0) = -445.74595923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1684776E-02 (-0.1766553E-03)
number of electron 326.0000024 magnetization
augmentation part 9.2277682 magnetization
Broyden mixing:
rms(total) = 0.11403E-01 rms(broyden)= 0.11088E-01
rms(prec ) = 0.14218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.9459 2.2758 2.2758 0.9073 0.9073 0.8865 0.8865 0.7867 0.7867 0.2937
0.4561 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.94356879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96133317
PAW double counting = 34642.61255419 -33973.09663059
entropy T*S EENTRO = -0.07800103
eigenvalues EBANDS = -2597.86958409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77301934 eV
energy without entropy = -445.69501831 energy(sigma->0) = -445.74701900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2748159E-02 (-0.4292431E-04)
number of electron 326.0000024 magnetization
augmentation part 9.2259891 magnetization
Broyden mixing:
rms(total) = 0.76247E-02 rms(broyden)= 0.76210E-02
rms(prec ) = 0.98174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
3.2705 2.4344 2.4344 0.9478 0.9478 1.1008 0.7945 0.7945 0.9607 0.8656
0.2937 0.4560 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.98458322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97974367
PAW double counting = 34652.11102019 -33982.60370395
entropy T*S EENTRO = -0.07795430
eigenvalues EBANDS = -2597.84116769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77576750 eV
energy without entropy = -445.69781320 energy(sigma->0) = -445.74978274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2379429E-02 (-0.5527443E-04)
number of electron 326.0000024 magnetization
augmentation part 9.2306336 magnetization
Broyden mixing:
rms(total) = 0.21518E-01 rms(broyden)= 0.21482E-01
rms(prec ) = 0.25077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
3.2255 2.4614 2.4614 1.1298 1.1298 0.9891 0.9891 0.7964 0.7964 0.8919
0.2937 0.4558 0.6907 0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.60662911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96982850
PAW double counting = 34639.39713603 -33969.88914662
entropy T*S EENTRO = -0.07857018
eigenvalues EBANDS = -2598.21164335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77814693 eV
energy without entropy = -445.69957675 energy(sigma->0) = -445.75195687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.9368789E-03 (-0.5917138E-04)
number of electron 326.0000025 magnetization
augmentation part 9.2223486 magnetization
Broyden mixing:
rms(total) = 0.12077E-01 rms(broyden)= 0.11824E-01
rms(prec ) = 0.13654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
3.7512 2.3640 2.2023 1.9404 0.9373 0.9373 1.0018 1.0018 0.8059 0.8059
0.2937 0.4555 0.7971 0.7445 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.40005111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96949712
PAW double counting = 34643.64390752 -33974.13696472
entropy T*S EENTRO = -0.07679515
eigenvalues EBANDS = -2598.41955527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77908381 eV
energy without entropy = -445.70228866 energy(sigma->0) = -445.75348543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1245930E-02 (-0.2793068E-04)
number of electron 326.0000025 magnetization
augmentation part 9.2244775 magnetization
Broyden mixing:
rms(total) = 0.65589E-02 rms(broyden)= 0.65585E-02
rms(prec ) = 0.74294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
4.3726 2.8354 2.3479 2.0377 1.0337 1.0337 1.0983 1.0983 0.8003 0.8003
0.2937 0.7874 0.7874 0.4556 0.6455 0.5788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.10474394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96237204
PAW double counting = 34641.18447858 -33971.67379275
entropy T*S EENTRO = -0.07709174
eigenvalues EBANDS = -2598.71242973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78032974 eV
energy without entropy = -445.70323800 energy(sigma->0) = -445.75463250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5363984E-03 (-0.1436444E-04)
number of electron 326.0000025 magnetization
augmentation part 9.2264582 magnetization
Broyden mixing:
rms(total) = 0.16086E-02 rms(broyden)= 0.15313E-02
rms(prec ) = 0.17359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
5.5567 2.9982 2.4841 1.5379 1.5379 1.1047 0.9956 0.9956 0.8840 0.8840
0.2937 0.7647 0.7647 0.4556 0.6706 0.6706 0.5754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.06728853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96478631
PAW double counting = 34645.96617827 -33976.45538692
entropy T*S EENTRO = -0.07746188
eigenvalues EBANDS = -2598.75257120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78086614 eV
energy without entropy = -445.70340426 energy(sigma->0) = -445.75504551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2367677E-03 (-0.6789532E-05)
number of electron 326.0000025 magnetization
augmentation part 9.2259912 magnetization
Broyden mixing:
rms(total) = 0.25248E-02 rms(broyden)= 0.25143E-02
rms(prec ) = 0.28181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
6.3707 3.1123 2.4040 2.1114 1.0077 1.0077 1.1735 1.0883 0.9289 0.9289
0.2937 0.7842 0.7842 0.7685 0.7685 0.4556 0.6186 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.09703292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96920942
PAW double counting = 34649.20369615 -33979.69468035
entropy T*S EENTRO = -0.07756734
eigenvalues EBANDS = -2598.72560567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78110291 eV
energy without entropy = -445.70353556 energy(sigma->0) = -445.75524713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1128011E-03 (-0.2679784E-05)
number of electron 326.0000025 magnetization
augmentation part 9.2256705 magnetization
Broyden mixing:
rms(total) = 0.73384E-03 rms(broyden)= 0.72782E-03
rms(prec ) = 0.82289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
6.7409 3.1103 2.3598 1.8372 1.8372 0.9929 0.9929 1.0295 1.0295 0.8770
0.8770 0.2937 0.7768 0.7768 0.7774 0.7774 0.4556 0.6069 0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.01560068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96570686
PAW double counting = 34647.58292721 -33978.07336170
entropy T*S EENTRO = -0.07748772
eigenvalues EBANDS = -2598.80427748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78121571 eV
energy without entropy = -445.70372799 energy(sigma->0) = -445.75538647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.6187469E-04 (-0.9210077E-06)
number of electron 326.0000025 magnetization
augmentation part 9.2254423 magnetization
Broyden mixing:
rms(total) = 0.54007E-03 rms(broyden)= 0.53355E-03
rms(prec ) = 0.63231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
7.1041 2.9979 2.5002 2.5002 1.4683 1.4683 0.9498 0.9498 0.2937 0.9169
0.9169 0.9516 0.9516 0.7966 0.7966 0.4556 0.7718 0.7718 0.6427 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38497.00480369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96608932
PAW double counting = 34646.65299371 -33977.14401001
entropy T*S EENTRO = -0.07744489
eigenvalues EBANDS = -2598.81497982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78127758 eV
energy without entropy = -445.70383269 energy(sigma->0) = -445.75546262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7213731E-04 (-0.5255165E-06)
number of electron 326.0000025 magnetization
augmentation part 9.2250298 magnetization
Broyden mixing:
rms(total) = 0.21357E-02 rms(broyden)= 0.21300E-02
rms(prec ) = 0.24574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
7.4718 3.2316 2.5514 2.5514 1.5814 1.5814 0.9882 0.9882 1.1658 0.2937
0.9122 0.9122 0.9584 0.9584 0.7778 0.7778 0.4556 0.7668 0.7668 0.6142
0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38496.95674022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96503412
PAW double counting = 34645.84757308 -33976.33802892
entropy T*S EENTRO = -0.07733464
eigenvalues EBANDS = -2598.86273094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78134972 eV
energy without entropy = -445.70401508 energy(sigma->0) = -445.75557151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3038637E-04 (-0.3137894E-06)
number of electron 326.0000025 magnetization
augmentation part 9.2256726 magnetization
Broyden mixing:
rms(total) = 0.22919E-03 rms(broyden)= 0.17916E-03
rms(prec ) = 0.20309E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
7.5662 3.1681 3.1681 2.5053 1.5696 1.5696 1.0141 1.0141 0.2937 1.0774
1.0774 0.9223 0.9223 0.9703 0.9703 0.7834 0.7834 0.7906 0.7906 0.4556
0.6128 0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38496.94217272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96483308
PAW double counting = 34646.13786450 -33976.62811764
entropy T*S EENTRO = -0.07745660
eigenvalues EBANDS = -2598.87720853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78138011 eV
energy without entropy = -445.70392351 energy(sigma->0) = -445.75556124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1849678E-04 (-0.2514796E-06)
number of electron 326.0000025 magnetization
augmentation part 9.2258716 magnetization
Broyden mixing:
rms(total) = 0.78466E-03 rms(broyden)= 0.77933E-03
rms(prec ) = 0.89722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
7.6617 3.5590 2.9908 2.3914 1.7487 1.5472 1.0624 1.0624 1.1717 1.1717
0.2937 0.8899 0.8899 0.9838 0.9838 0.7784 0.7784 0.4556 0.8924 0.7892
0.7892 0.6143 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38496.93814549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96525881
PAW double counting = 34645.96139637 -33976.45174556
entropy T*S EENTRO = -0.07750498
eigenvalues EBANDS = -2598.88153555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78139860 eV
energy without entropy = -445.70389363 energy(sigma->0) = -445.75556361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5536123E-05 (-0.5785989E-07)
number of electron 326.0000025 magnetization
augmentation part 9.2258716 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23807.75900359
-Hartree energ DENC = -38496.93104165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96531263
PAW double counting = 34646.22207707 -33976.71263281
entropy T*S EENTRO = -0.07746922
eigenvalues EBANDS = -2598.88852797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78140414 eV
energy without entropy = -445.70393492 energy(sigma->0) = -445.75558107
--------------------------------------------------------------------------------------------------------
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 -89.9146 2 -89.9213 3 -89.9080 4 -89.8945 5 -90.0587
6 -90.0695 7 -89.7751 8 -90.2538 9 -89.7807 10 -90.2463
11 -89.8996 12 -89.8739 13 -89.9123 14 -89.8980 15 -89.9894
16 -90.1274 17 -90.1178 18 -89.9001 19 -90.2429 20 -89.9515
21 -90.2573 22 -89.9078 23 -89.9409 24 -89.9130 25 -89.8946
26 -90.0171 27 -90.0864 28 -89.7619 29 -90.2606 30 -89.7878
31 -90.2473 32 -89.8847 33 -89.9136 34 -89.8858 35 -89.9620
36 -90.0949 37 -90.2118 38 -89.9100 39 -90.2395 40 -89.9406
41 -90.2523 42 -90.1489 43 -76.1587 44 -76.8011 45 -77.0320
46 -77.0295 47 -76.7609 48 -76.3558 49 -77.0283 50 -77.0368
51 -76.4294 52 -76.8093 53 -77.0206 54 -77.0280 55 -76.8129
56 -76.5263 57 -77.0319 58 -77.0255 59 -39.9958 60 -40.3334
61 -40.3624 62 -39.9174 63 -39.7961 64 -40.3628 65 -40.3391
66 -40.0031 67 -39.9704 68 -40.3450 69 -40.3605 70 -39.9435
71 -40.3603 72 -40.3317 73 -37.4023 74 -68.1877 75 -80.3409
76 -79.4496 77 -80.3449 78 -79.6927 79 -77.7613 80 -79.4099
E-fermi : -0.9384 XC(G=0): -5.5329 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7722 2.00000
2 -24.2678 2.00000
3 -24.1015 2.00000
4 -23.4310 2.00000
5 -23.0360 2.00000
6 -21.9648 2.00000
7 -21.7681 2.00000
8 -21.7247 2.00000
9 -21.6344 2.00000
10 -21.2381 2.00000
11 -21.2368 2.00000
12 -21.2353 2.00000
13 -21.2322 2.00000
14 -21.0520 2.00000
15 -21.0205 2.00000
16 -20.7991 2.00000
17 -20.7390 2.00000
18 -20.6792 2.00000
19 -20.5535 2.00000
20 -20.5172 2.00000
21 -20.4494 2.00000
22 -20.1540 2.00000
23 -14.9471 2.00000
24 -12.4157 2.00000
25 -11.7266 2.00000
26 -11.4124 2.00000
27 -11.3427 2.00000
28 -10.9886 2.00000
29 -10.9316 2.00000
30 -10.7893 2.00000
31 -10.6199 2.00000
32 -10.4601 2.00000
33 -10.4584 2.00000
34 -10.3470 2.00000
35 -10.3337 2.00000
36 -10.2187 2.00000
37 -10.1587 2.00000
38 -10.1118 2.00000
39 -10.0980 2.00000
40 -10.0616 2.00000
41 -9.7148 2.00000
42 -9.6968 2.00000
43 -9.6762 2.00000
44 -9.6238 2.00000
45 -9.5390 2.00000
46 -9.3511 2.00000
47 -9.2647 2.00000
48 -9.2172 2.00000
49 -9.1043 2.00000
50 -8.8817 2.00000
51 -8.8741 2.00000
52 -8.7262 2.00000
53 -8.6859 2.00000
54 -8.5157 2.00000
55 -8.3296 2.00000
56 -8.1334 2.00000
57 -7.9041 2.00000
58 -7.8738 2.00000
59 -7.8067 2.00000
60 -7.7614 2.00000
61 -7.6972 2.00000
62 -7.6474 2.00000
63 -7.5111 2.00000
64 -7.3184 2.00000
65 -7.1687 2.00000
66 -7.0481 2.00000
67 -7.0143 2.00000
68 -6.9684 2.00000
69 -6.8984 2.00000
70 -6.8963 2.00000
71 -6.7994 2.00000
72 -6.6889 2.00000
73 -6.6525 2.00000
74 -6.5468 2.00000
75 -6.4086 2.00000
76 -6.3319 2.00000
77 -6.3134 2.00000
78 -6.2765 2.00000
79 -6.1779 2.00000
80 -5.9377 2.00000
81 -5.8944 2.00000
82 -5.8560 2.00000
83 -5.7742 2.00000
84 -5.7573 2.00000
85 -5.6313 2.00000
86 -5.5750 2.00000
87 -5.5394 2.00000
88 -5.4882 2.00000
89 -5.4765 2.00000
90 -5.2491 2.00000
91 -5.1765 2.00000
92 -5.1444 2.00000
93 -5.0906 2.00000
94 -5.0558 2.00000
95 -5.0513 2.00000
96 -5.0408 2.00000
97 -4.9218 2.00000
98 -4.8475 2.00000
99 -4.8271 2.00000
100 -4.7761 2.00000
101 -4.7684 2.00000
102 -4.7400 2.00000
103 -4.7002 2.00000
104 -4.6785 2.00000
105 -4.6602 2.00000
106 -4.6289 2.00000
107 -4.6150 2.00000
108 -4.5218 2.00000
109 -4.4886 2.00000
110 -4.4810 2.00000
111 -4.4444 2.00000
112 -4.3358 2.00000
113 -4.2996 2.00000
114 -4.2422 2.00000
115 -4.1932 2.00000
116 -4.1707 2.00000
117 -4.1552 2.00000
118 -4.1302 2.00000
119 -4.0697 2.00000
120 -4.0445 2.00000
121 -3.9651 2.00000
122 -3.8757 2.00000
123 -3.8198 2.00000
124 -3.7810 2.00000
125 -3.7215 2.00000
126 -3.6689 2.00000
127 -3.6286 2.00000
128 -3.6159 2.00000
129 -3.5640 2.00000
130 -3.5415 2.00000
131 -3.5154 2.00000
132 -3.4665 2.00000
133 -3.4336 2.00000
134 -3.3423 2.00000
135 -3.2363 2.00000
136 -3.2092 2.00000
137 -3.0290 2.00000
138 -2.6697 2.00000
139 -2.6641 2.00000
140 -2.5976 2.00000
141 -2.4909 2.00000
142 -2.4040 2.00000
143 -2.3848 2.00000
144 -2.3680 2.00000
145 -2.3489 2.00000
146 -2.2948 2.00000
147 -2.2868 2.00000
148 -2.2759 2.00000
149 -2.2451 2.00000
150 -2.1477 2.00000
151 -2.0699 2.00000
152 -2.0207 2.00000
153 -2.0062 2.00000
154 -1.9837 2.00000
155 -1.9544 2.00000
156 -1.9005 2.00000
157 -1.8354 2.00000
158 -1.7462 2.00000
159 -1.6577 2.00000
160 -1.4991 2.00054
161 -1.1083 2.00321
162 -0.9861 1.39096
163 -0.9422 1.03196
164 -0.6532 -0.06157
165 0.2545 -0.00000
166 0.5768 -0.00000
167 0.5854 -0.00000
168 0.6456 -0.00000
169 0.6508 -0.00000
170 0.6513 -0.00000
171 0.8358 -0.00000
172 0.8632 -0.00000
173 0.9158 -0.00000
174 0.9233 -0.00000
175 0.9990 -0.00000
176 1.1288 -0.00000
177 1.1643 -0.00000
178 1.3088 -0.00000
179 1.5389 -0.00000
180 1.5571 -0.00000
181 1.6503 -0.00000
182 1.6655 -0.00000
183 2.0093 -0.00000
184 2.0203 -0.00000
185 2.0785 -0.00000
186 2.1604 -0.00000
187 2.2192 -0.00000
188 2.2446 -0.00000
189 2.3455 -0.00000
190 2.3791 -0.00000
191 2.4102 -0.00000
192 2.4294 -0.00000
193 2.4790 -0.00000
194 2.5215 -0.00000
195 2.5564 -0.00000
196 2.7460 -0.00000
197 2.7531 -0.00000
198 2.7928 -0.00000
199 2.9320 -0.00000
200 3.0390 -0.00000
201 3.1115 -0.00000
202 3.1250 -0.00000
203 3.1328 -0.00000
204 3.1620 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7714 2.00000
2 -24.2668 2.00000
3 -24.1014 2.00000
4 -23.4318 2.00000
5 -23.0342 2.00000
6 -21.9638 2.00000
7 -21.6119 2.00000
8 -21.6089 2.00000
9 -21.5783 2.00000
10 -21.5758 2.00000
11 -21.4723 2.00000
12 -21.4437 2.00000
13 -20.9195 2.00000
14 -20.9173 2.00000
15 -20.8807 2.00000
16 -20.8773 2.00000
17 -20.6795 2.00000
18 -20.6393 2.00000
19 -20.6278 2.00000
20 -20.5341 2.00000
21 -20.5060 2.00000
22 -20.1544 2.00000
23 -14.9461 2.00000
24 -11.8873 2.00000
25 -11.8806 2.00000
26 -11.2476 2.00000
27 -11.2365 2.00000
28 -11.0025 2.00000
29 -10.9970 2.00000
30 -10.8811 2.00000
31 -10.8718 2.00000
32 -10.7148 2.00000
33 -10.6858 2.00000
34 -10.5658 2.00000
35 -10.5437 2.00000
36 -10.3526 2.00000
37 -10.3478 2.00000
38 -10.3235 2.00000
39 -10.3067 2.00000
40 -9.7585 2.00000
41 -9.7317 2.00000
42 -9.6281 2.00000
43 -9.6101 2.00000
44 -9.5792 2.00000
45 -9.4541 2.00000
46 -9.4487 2.00000
47 -9.4249 2.00000
48 -9.3298 2.00000
49 -9.2986 2.00000
50 -8.7252 2.00000
51 -8.6951 2.00000
52 -8.5714 2.00000
53 -8.5152 2.00000
54 -8.4981 2.00000
55 -8.4190 2.00000
56 -8.2595 2.00000
57 -8.0826 2.00000
58 -7.7198 2.00000
59 -7.6422 2.00000
60 -7.5965 2.00000
61 -7.5840 2.00000
62 -7.4964 2.00000
63 -7.4002 2.00000
64 -7.2899 2.00000
65 -7.0606 2.00000
66 -6.9285 2.00000
67 -6.8291 2.00000
68 -6.7453 2.00000
69 -6.7127 2.00000
70 -6.6571 2.00000
71 -6.4989 2.00000
72 -6.4218 2.00000
73 -6.3580 2.00000
74 -6.2359 2.00000
75 -6.0991 2.00000
76 -6.0395 2.00000
77 -6.0123 2.00000
78 -5.9831 2.00000
79 -5.8834 2.00000
80 -5.8427 2.00000
81 -5.8217 2.00000
82 -5.7198 2.00000
83 -5.6279 2.00000
84 -5.5196 2.00000
85 -5.5166 2.00000
86 -5.4481 2.00000
87 -5.4289 2.00000
88 -5.4124 2.00000
89 -5.3863 2.00000
90 -5.3042 2.00000
91 -5.2852 2.00000
92 -5.2635 2.00000
93 -5.2051 2.00000
94 -5.1639 2.00000
95 -5.1249 2.00000
96 -5.0599 2.00000
97 -5.0252 2.00000
98 -4.9994 2.00000
99 -4.9791 2.00000
100 -4.9374 2.00000
101 -4.9151 2.00000
102 -4.8358 2.00000
103 -4.7675 2.00000
104 -4.7261 2.00000
105 -4.6649 2.00000
106 -4.6070 2.00000
107 -4.5891 2.00000
108 -4.5564 2.00000
109 -4.5443 2.00000
110 -4.5007 2.00000
111 -4.4696 2.00000
112 -4.3941 2.00000
113 -4.3541 2.00000
114 -4.3290 2.00000
115 -4.2751 2.00000
116 -4.2470 2.00000
117 -4.2175 2.00000
118 -4.1805 2.00000
119 -4.1217 2.00000
120 -4.0518 2.00000
121 -4.0300 2.00000
122 -3.9723 2.00000
123 -3.9377 2.00000
124 -3.9199 2.00000
125 -3.8444 2.00000
126 -3.8359 2.00000
127 -3.7650 2.00000
128 -3.7461 2.00000
129 -3.6729 2.00000
130 -3.6245 2.00000
131 -3.4853 2.00000
132 -3.4074 2.00000
133 -3.3872 2.00000
134 -3.3582 2.00000
135 -3.3034 2.00000
136 -3.2883 2.00000
137 -3.2574 2.00000
138 -3.1560 2.00000
139 -3.1096 2.00000
140 -3.1021 2.00000
141 -3.0591 2.00000
142 -3.0238 2.00000
143 -2.9411 2.00000
144 -2.9301 2.00000
145 -2.6264 2.00000
146 -2.5754 2.00000
147 -2.3913 2.00000
148 -2.3884 2.00000
149 -2.2736 2.00000
150 -2.2670 2.00000
151 -2.2024 2.00000
152 -2.1990 2.00000
153 -2.0963 2.00000
154 -2.0878 2.00000
155 -1.9912 2.00000
156 -1.9740 2.00000
157 -1.9543 2.00000
158 -1.9297 2.00000
159 -1.9053 2.00000
160 -1.8542 2.00000
161 -1.8008 2.00000
162 -1.7146 2.00000
163 -1.6855 2.00000
164 -0.9462 1.06609
165 0.3300 -0.00000
166 0.3404 -0.00000
167 0.7920 -0.00000
168 0.7957 -0.00000
169 1.4461 -0.00000
170 1.5088 -0.00000
171 1.5701 -0.00000
172 1.5801 -0.00000
173 1.5946 -0.00000
174 1.6128 -0.00000
175 1.7278 -0.00000
176 1.7436 -0.00000
177 1.9194 -0.00000
178 1.9445 -0.00000
179 2.1387 -0.00000
180 2.1697 -0.00000
181 2.1901 -0.00000
182 2.2046 -0.00000
183 2.3102 -0.00000
184 2.3146 -0.00000
185 2.3202 -0.00000
186 2.3462 -0.00000
187 2.3583 -0.00000
188 2.3734 -0.00000
189 2.5381 -0.00000
190 2.5527 -0.00000
191 2.5855 -0.00000
192 2.6049 -0.00000
193 2.7638 -0.00000
194 2.7881 -0.00000
195 3.2528 -0.00000
196 3.2699 -0.00000
197 3.3604 -0.00000
198 3.3819 -0.00000
199 3.4299 -0.00000
200 3.4453 -0.00000
201 3.4872 -0.00000
202 3.4909 -0.00000
203 3.5744 -0.00000
204 3.6183 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7718 2.00000
2 -24.2673 2.00000
3 -24.1009 2.00000
4 -23.4308 2.00000
5 -23.0355 2.00000
6 -21.9643 2.00000
7 -21.7515 2.00000
8 -21.7421 2.00000
9 -21.6342 2.00000
10 -21.2373 2.00000
11 -21.2364 2.00000
12 -21.2358 2.00000
13 -21.2324 2.00000
14 -21.0520 2.00000
15 -21.0205 2.00000
16 -20.7759 2.00000
17 -20.7604 2.00000
18 -20.6828 2.00000
19 -20.5477 2.00000
20 -20.5160 2.00000
21 -20.4513 2.00000
22 -20.1545 2.00000
23 -14.9471 2.00000
24 -12.1713 2.00000
25 -12.1303 2.00000
26 -11.5217 2.00000
27 -11.4638 2.00000
28 -10.8701 2.00000
29 -10.7844 2.00000
30 -10.4121 2.00000
31 -10.3998 2.00000
32 -10.3875 2.00000
33 -10.3662 2.00000
34 -10.2971 2.00000
35 -10.2218 2.00000
36 -10.2072 2.00000
37 -10.1920 2.00000
38 -10.1562 2.00000
39 -10.1333 2.00000
40 -10.1059 2.00000
41 -10.0724 2.00000
42 -9.7419 2.00000
43 -9.7232 2.00000
44 -9.6852 2.00000
45 -9.6416 2.00000
46 -9.4051 2.00000
47 -9.3630 2.00000
48 -9.3408 2.00000
49 -9.1536 2.00000
50 -8.8486 2.00000
51 -8.8406 2.00000
52 -8.7923 2.00000
53 -8.7340 2.00000
54 -8.3365 2.00000
55 -8.3191 2.00000
56 -8.3020 2.00000
57 -8.2229 2.00000
58 -7.8387 2.00000
59 -7.7960 2.00000
60 -7.7233 2.00000
61 -7.6550 2.00000
62 -7.4668 2.00000
63 -7.3266 2.00000
64 -7.0357 2.00000
65 -6.9710 2.00000
66 -6.9274 2.00000
67 -6.9068 2.00000
68 -6.8997 2.00000
69 -6.8859 2.00000
70 -6.8484 2.00000
71 -6.7797 2.00000
72 -6.6936 2.00000
73 -6.6564 2.00000
74 -6.6124 2.00000
75 -6.4425 2.00000
76 -6.3713 2.00000
77 -6.3129 2.00000
78 -6.2435 2.00000
79 -6.1897 2.00000
80 -6.1331 2.00000
81 -5.9851 2.00000
82 -5.8664 2.00000
83 -5.8195 2.00000
84 -5.5953 2.00000
85 -5.5521 2.00000
86 -5.4994 2.00000
87 -5.4835 2.00000
88 -5.4710 2.00000
89 -5.4582 2.00000
90 -5.4382 2.00000
91 -5.4227 2.00000
92 -5.3619 2.00000
93 -5.2812 2.00000
94 -5.2195 2.00000
95 -5.1560 2.00000
96 -5.1027 2.00000
97 -5.0787 2.00000
98 -4.9899 2.00000
99 -4.8535 2.00000
100 -4.8470 2.00000
101 -4.8107 2.00000
102 -4.7625 2.00000
103 -4.7298 2.00000
104 -4.6775 2.00000
105 -4.6197 2.00000
106 -4.6116 2.00000
107 -4.5809 2.00000
108 -4.5574 2.00000
109 -4.5297 2.00000
110 -4.4317 2.00000
111 -4.4110 2.00000
112 -4.3440 2.00000
113 -4.3269 2.00000
114 -4.2788 2.00000
115 -4.1927 2.00000
116 -4.1564 2.00000
117 -4.1217 2.00000
118 -4.0147 2.00000
119 -3.9982 2.00000
120 -3.9478 2.00000
121 -3.7787 2.00000
122 -3.7426 2.00000
123 -3.6822 2.00000
124 -3.6645 2.00000
125 -3.6099 2.00000
126 -3.5300 2.00000
127 -3.5043 2.00000
128 -3.4932 2.00000
129 -3.4853 2.00000
130 -3.4724 2.00000
131 -3.4106 2.00000
132 -3.3957 2.00000
133 -3.3670 2.00000
134 -3.2027 2.00000
135 -3.1863 2.00000
136 -3.0398 2.00000
137 -3.0273 2.00000
138 -2.9913 2.00000
139 -2.8769 2.00000
140 -2.8010 2.00000
141 -2.7458 2.00000
142 -2.7335 2.00000
143 -2.6772 2.00000
144 -2.6331 2.00000
145 -2.3251 2.00000
146 -2.2696 2.00000
147 -2.2644 2.00000
148 -2.2227 2.00000
149 -2.1122 2.00000
150 -2.0751 2.00000
151 -2.0378 2.00000
152 -2.0228 2.00000
153 -1.9827 2.00000
154 -1.9533 2.00000
155 -1.8473 2.00000
156 -1.7291 2.00000
157 -1.6908 2.00000
158 -1.6342 2.00001
159 -1.5989 2.00003
160 -1.3103 2.02451
161 -1.2987 2.02874
162 -1.0044 1.52617
163 -0.9414 1.02510
164 -0.9258 0.89355
165 0.2908 -0.00000
166 0.3584 -0.00000
167 0.9011 -0.00000
168 0.9148 -0.00000
169 0.9267 -0.00000
170 0.9379 -0.00000
171 1.0014 -0.00000
172 1.0279 -0.00000
173 1.0366 -0.00000
174 1.0489 -0.00000
175 1.0596 -0.00000
176 1.0880 -0.00000
177 1.1164 -0.00000
178 1.1739 -0.00000
179 1.4421 -0.00000
180 1.4732 -0.00000
181 1.6162 -0.00000
182 1.6492 -0.00000
183 1.6999 -0.00000
184 1.7697 -0.00000
185 1.8037 -0.00000
186 1.8381 -0.00000
187 1.8937 -0.00000
188 1.9382 -0.00000
189 2.0342 -0.00000
190 2.0626 -0.00000
191 2.3100 -0.00000
192 2.4249 -0.00000
193 2.4392 -0.00000
194 2.4589 -0.00000
195 2.5138 -0.00000
196 2.5287 -0.00000
197 2.5681 -0.00000
198 2.6516 -0.00000
199 2.8220 -0.00000
200 2.9113 -0.00000
201 3.0088 -0.00000
202 3.0434 -0.00000
203 3.0988 -0.00000
204 3.1177 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7718 2.00000
2 -24.2668 2.00000
3 -24.1015 2.00000
4 -23.4319 2.00000
5 -23.0346 2.00000
6 -21.9641 2.00000
7 -21.5999 2.00000
8 -21.5952 2.00000
9 -21.5927 2.00000
10 -21.5901 2.00000
11 -21.4726 2.00000
12 -21.4440 2.00000
13 -20.9048 2.00000
14 -20.9029 2.00000
15 -20.8950 2.00000
16 -20.8898 2.00000
17 -20.6870 2.00000
18 -20.6316 2.00000
19 -20.6265 2.00000
20 -20.5324 2.00000
21 -20.5090 2.00000
22 -20.1547 2.00000
23 -14.9461 2.00000
24 -11.6592 2.00000
25 -11.6565 2.00000
26 -11.6256 2.00000
27 -11.6126 2.00000
28 -11.0823 2.00000
29 -11.0752 2.00000
30 -11.0432 2.00000
31 -11.0234 2.00000
32 -10.5432 2.00000
33 -10.5089 2.00000
34 -10.4547 2.00000
35 -10.4374 2.00000
36 -10.0329 2.00000
37 -9.9685 2.00000
38 -9.9102 2.00000
39 -9.9019 2.00000
40 -9.8991 2.00000
41 -9.8838 2.00000
42 -9.8709 2.00000
43 -9.8444 2.00000
44 -9.5184 2.00000
45 -9.4959 2.00000
46 -9.4739 2.00000
47 -9.4713 2.00000
48 -9.4205 2.00000
49 -9.3584 2.00000
50 -9.2443 2.00000
51 -9.1973 2.00000
52 -8.4328 2.00000
53 -8.2928 2.00000
54 -8.2799 2.00000
55 -8.2736 2.00000
56 -8.2639 2.00000
57 -8.2179 2.00000
58 -8.1646 2.00000
59 -7.9467 2.00000
60 -7.4496 2.00000
61 -7.2708 2.00000
62 -7.0922 2.00000
63 -7.0549 2.00000
64 -6.9974 2.00000
65 -6.9253 2.00000
66 -6.9018 2.00000
67 -6.8761 2.00000
68 -6.8000 2.00000
69 -6.7884 2.00000
70 -6.7132 2.00000
71 -6.5809 2.00000
72 -6.5216 2.00000
73 -6.4908 2.00000
74 -6.4189 2.00000
75 -6.3497 2.00000
76 -6.2072 2.00000
77 -6.1033 2.00000
78 -6.0494 2.00000
79 -5.9110 2.00000
80 -5.8641 2.00000
81 -5.8037 2.00000
82 -5.6104 2.00000
83 -5.6028 2.00000
84 -5.5888 2.00000
85 -5.5750 2.00000
86 -5.4581 2.00000
87 -5.4054 2.00000
88 -5.3388 2.00000
89 -5.3125 2.00000
90 -5.2710 2.00000
91 -5.2402 2.00000
92 -5.2121 2.00000
93 -5.1854 2.00000
94 -5.1797 2.00000
95 -5.1661 2.00000
96 -5.1436 2.00000
97 -5.0941 2.00000
98 -5.0932 2.00000
99 -4.9535 2.00000
100 -4.9156 2.00000
101 -4.8817 2.00000
102 -4.8267 2.00000
103 -4.6948 2.00000
104 -4.6372 2.00000
105 -4.5322 2.00000
106 -4.4919 2.00000
107 -4.4082 2.00000
108 -4.3921 2.00000
109 -4.3871 2.00000
110 -4.3844 2.00000
111 -4.3589 2.00000
112 -4.3436 2.00000
113 -4.2601 2.00000
114 -4.2210 2.00000
115 -4.2005 2.00000
116 -4.1719 2.00000
117 -4.1109 2.00000
118 -4.0920 2.00000
119 -4.0832 2.00000
120 -4.0542 2.00000
121 -4.0459 2.00000
122 -4.0294 2.00000
123 -4.0208 2.00000
124 -3.9736 2.00000
125 -3.9242 2.00000
126 -3.8537 2.00000
127 -3.8253 2.00000
128 -3.8119 2.00000
129 -3.7559 2.00000
130 -3.7192 2.00000
131 -3.6644 2.00000
132 -3.6348 2.00000
133 -3.5520 2.00000
134 -3.4870 2.00000
135 -3.4370 2.00000
136 -3.2960 2.00000
137 -3.2447 2.00000
138 -3.2076 2.00000
139 -3.1822 2.00000
140 -3.0268 2.00000
141 -3.0040 2.00000
142 -2.9792 2.00000
143 -2.9357 2.00000
144 -2.9205 2.00000
145 -2.5495 2.00000
146 -2.5202 2.00000
147 -2.4874 2.00000
148 -2.4832 2.00000
149 -2.4412 2.00000
150 -2.4227 2.00000
151 -2.3732 2.00000
152 -2.3492 2.00000
153 -2.0038 2.00000
154 -1.9927 2.00000
155 -1.9738 2.00000
156 -1.9548 2.00000
157 -1.9318 2.00000
158 -1.8663 2.00000
159 -1.8476 2.00000
160 -1.7796 2.00000
161 -1.7259 2.00000
162 -1.6877 2.00000
163 -1.6586 2.00000
164 -0.9468 1.07069
165 1.0730 -0.00000
166 1.0839 -0.00000
167 1.0986 -0.00000
168 1.1036 -0.00000
169 1.1981 -0.00000
170 1.2067 -0.00000
171 1.2227 -0.00000
172 1.2327 -0.00000
173 1.2658 -0.00000
174 1.2808 -0.00000
175 1.3402 -0.00000
176 1.3431 -0.00000
177 1.6665 -0.00000
178 1.7077 -0.00000
179 1.7165 -0.00000
180 1.7338 -0.00000
181 2.0820 -0.00000
182 2.0906 -0.00000
183 2.1181 -0.00000
184 2.1239 -0.00000
185 2.5908 -0.00000
186 2.6194 -0.00000
187 2.6416 -0.00000
188 2.6657 -0.00000
189 2.7122 -0.00000
190 2.7538 -0.00000
191 2.8505 -0.00000
192 2.9269 -0.00000
193 3.0819 -0.00000
194 3.0907 -0.00000
195 3.1036 -0.00000
196 3.1093 -0.00000
197 3.2492 -0.00000
198 3.2818 -0.00000
199 3.2918 -0.00000
200 3.3251 -0.00000
201 3.6832 -0.00000
202 3.7109 -0.00000
203 3.7472 -0.00000
204 3.7590 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.201 26.794 0.002 0.001 0.000 0.003 0.002 0.000
26.794 37.393 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.012 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013
0.003 0.004 8.012 -0.001 -0.000 14.951 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.952 -0.000
0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.952
total augmentation occupancy for first ion, spin component: 1
5.529 -2.062 -0.006 0.019 -0.004 0.005 -0.004 0.002
-2.062 0.883 -0.014 -0.027 0.003 0.001 0.005 -0.001
-0.006 -0.014 2.985 0.006 0.006 -0.667 0.003 -0.002
0.019 -0.027 0.006 2.894 0.007 0.003 -0.648 -0.002
-0.004 0.003 0.006 0.007 2.859 -0.002 -0.002 -0.634
0.005 0.001 -0.667 0.003 -0.002 0.158 -0.001 0.001
-0.004 0.005 0.003 -0.648 -0.002 -0.001 0.153 0.001
0.002 -0.001 -0.002 -0.002 -0.634 0.001 0.001 0.149
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29956.10342-35744.20130 29595.79103 111.12509 22.72863 65.39405
Hartree 34356.87292-29370.69149 33510.67556 41.47432 40.67914 52.40303
E(xc) -1328.15705 -1329.71587 -1327.47817 0.31579 -0.17589 -0.07453
Local -68570.96743 60848.16567-67328.62618 -149.96733 -72.46168 -122.04831
n-local 890.54405 907.33949 908.08026 -0.67553 0.37746 3.16271
augment -22.54777 -20.54463 -24.03273 -0.46752 0.48138 0.69756
Kinetic 4566.87977 4545.10782 4503.78091 -3.07275 8.23188 -0.74282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7154342 -19.9836547 -17.2526527 -1.2679296 -0.1390963 -1.2083076
in kB -5.1155303 -15.2226927 -13.1423323 -0.9658545 -0.1059576 -0.9204370
external PRESSURE = -11.1601851 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.309E+00 0.145E+03 0.295E+01 0.290E+00 -.146E+03 -.342E+01 0.230E-01 0.586E+00 0.480E+00 0.769E-06 0.193E-03 0.463E-04
-.163E+00 0.877E+02 -.271E+01 0.137E+00 -.879E+02 0.238E+01 0.225E-01 0.259E+00 0.330E+00 0.613E-05 -.134E-04 -.438E-04
-.239E+00 0.146E+03 -.209E+01 0.217E+00 -.147E+03 0.260E+01 0.278E-01 0.496E+00 -.514E+00 -.147E-06 0.180E-03 -.727E-04
0.197E+00 0.929E+02 -.101E+01 -.215E+00 -.924E+02 0.963E+00 0.211E-01 -.483E+00 0.738E-01 -.237E-05 0.643E-05 -.629E-04
0.685E+01 -.303E+02 0.617E+02 -.558E+01 0.311E+02 -.625E+02 -.124E+01 -.784E+00 0.870E+00 0.108E-03 -.124E-02 -.273E-03
0.121E+02 -.342E+02 -.348E+02 -.123E+02 0.333E+02 0.363E+02 0.195E+00 0.885E+00 -.146E+01 -.418E-04 -.111E-02 -.450E-04
-.798E+00 0.335E+02 0.148E+01 0.749E+00 -.327E+02 -.232E+01 0.590E-01 -.827E+00 0.834E+00 0.114E-04 -.181E-03 -.151E-03
-.288E+01 0.213E+03 0.516E+02 0.288E+01 -.212E+03 -.530E+02 0.105E-02 -.106E+01 0.145E+01 -.440E-05 0.485E-03 -.144E-03
0.195E+01 0.335E+02 -.442E+00 -.186E+01 -.328E+02 0.130E+01 -.832E-01 -.791E+00 -.868E+00 -.586E-05 -.265E-03 -.111E-03
-.284E+01 0.215E+03 -.504E+02 0.285E+01 -.214E+03 0.519E+02 -.104E-01 -.130E+01 -.143E+01 0.738E-06 0.361E-03 -.182E-03
0.152E+02 -.382E+03 0.173E+02 -.122E+02 0.381E+03 -.162E+02 -.309E+01 0.377E+00 -.817E+00 -.159E-02 -.227E-02 -.220E-02
-.418E+00 0.145E+03 0.238E+01 0.393E+00 -.145E+03 -.274E+01 0.273E-01 0.169E+00 0.371E+00 0.187E-05 0.255E-03 0.181E-04
-.498E+00 0.917E+02 0.182E+01 0.484E+00 -.912E+02 -.173E+01 0.251E-01 -.509E+00 -.103E+00 0.494E-05 0.102E-03 0.248E-04
-.323E+00 0.143E+03 -.410E+01 0.311E+00 -.143E+03 0.427E+01 0.162E-01 0.426E+00 -.171E+00 -.323E-06 0.263E-03 0.706E-05
0.119E+00 0.837E+02 0.326E+01 -.137E+00 -.842E+02 -.271E+01 0.157E-01 0.456E+00 -.561E+00 -.471E-05 0.807E-04 0.932E-04
-.315E+01 -.331E+02 0.387E+02 0.315E+01 0.322E+02 -.398E+02 0.395E-02 0.874E+00 0.116E+01 0.666E-04 -.109E-02 -.172E-03
0.136E+02 -.104E+02 -.295E+02 -.133E+02 0.121E+02 0.309E+02 -.236E+00 -.162E+01 -.149E+01 -.128E-03 -.135E-02 0.516E-03
-.270E-01 0.316E+02 0.131E+00 0.205E+00 -.307E+02 -.626E+00 -.179E+00 -.892E+00 0.483E+00 0.375E-04 -.402E-03 0.256E-04
-.287E+01 0.216E+03 0.509E+02 0.288E+01 -.214E+03 -.524E+02 -.851E-02 -.134E+01 0.146E+01 -.621E-05 0.376E-03 0.191E-03
0.117E+01 0.253E+02 -.363E+01 -.123E+01 -.246E+02 0.380E+01 0.521E-01 -.667E+00 -.170E+00 -.318E-04 -.342E-03 0.242E-03
-.291E+01 0.213E+03 -.522E+02 0.293E+01 -.212E+03 0.538E+02 -.125E-01 -.104E+01 -.161E+01 0.304E-08 0.492E-03 0.132E-03
-.133E+00 0.146E+03 0.298E+01 0.114E+00 -.146E+03 -.346E+01 0.205E-01 0.523E+00 0.486E+00 0.403E-06 0.191E-03 0.459E-04
0.192E+00 0.876E+02 -.306E+01 -.189E+00 -.879E+02 0.267E+01 0.956E-02 0.233E+00 0.364E+00 -.644E-05 -.221E-04 -.454E-04
-.316E+00 0.145E+03 -.212E+01 0.273E+00 -.146E+03 0.263E+01 0.424E-01 0.534E+00 -.502E+00 0.542E-06 0.177E-03 -.737E-04
0.313E-01 0.927E+02 -.778E+00 0.286E-01 -.921E+02 0.766E+00 -.548E-01 -.495E+00 0.245E-01 0.402E-05 0.205E-05 -.674E-04
0.236E+01 0.101E+02 0.566E+02 -.194E+01 -.843E+01 -.577E+02 -.417E+00 -.175E+01 0.104E+01 -.935E-04 -.142E-02 -.393E-03
-.110E+02 -.365E+02 -.361E+02 0.104E+02 0.357E+02 0.376E+02 0.620E+00 0.833E+00 -.150E+01 0.243E-04 -.125E-02 -.983E-04
0.362E+00 0.365E+02 0.760E+00 -.424E+00 -.354E+02 -.183E+01 0.728E-01 -.110E+01 0.109E+01 -.137E-04 -.197E-03 -.141E-03
-.274E+01 0.213E+03 0.511E+02 0.274E+01 -.212E+03 -.526E+02 0.540E-02 -.103E+01 0.155E+01 -.147E-05 0.475E-03 -.140E-03
-.937E+00 0.324E+02 -.200E+01 0.110E+01 -.318E+02 0.272E+01 -.152E+00 -.632E+00 -.727E+00 0.105E-04 -.288E-03 -.110E-03
-.276E+01 0.214E+03 -.505E+02 0.276E+01 -.213E+03 0.520E+02 -.834E-03 -.127E+01 -.142E+01 -.433E-05 0.354E-03 -.183E-03
-.167E+00 0.145E+03 0.293E+01 0.132E+00 -.145E+03 -.318E+01 0.381E-01 0.205E+00 0.258E+00 -.102E-05 0.250E-03 0.181E-04
0.574E+00 0.918E+02 0.186E+01 -.529E+00 -.913E+02 -.176E+01 -.499E-01 -.438E+00 -.112E+00 -.305E-05 0.927E-04 0.246E-04
-.147E+00 0.144E+03 -.353E+01 0.122E+00 -.145E+03 0.380E+01 0.229E-01 0.368E+00 -.268E+00 -.191E-06 0.262E-03 0.110E-04
-.190E+00 0.863E+02 0.266E+01 0.194E+00 -.866E+02 -.223E+01 0.414E-02 0.352E+00 -.433E+00 0.395E-05 0.646E-04 0.948E-04
0.963E+01 -.252E+02 0.370E+02 -.989E+01 0.242E+02 -.380E+02 0.275E+00 0.944E+00 0.101E+01 -.805E-04 -.118E-02 -.997E-04
-.713E+01 0.559E+01 -.464E+02 0.709E+01 -.502E+01 0.483E+02 0.327E-01 -.501E+00 -.188E+01 0.142E-03 -.138E-02 0.556E-03
0.159E+01 0.333E+02 -.732E+00 -.157E+01 -.324E+02 0.265E+00 -.229E-01 -.859E+00 0.479E+00 -.340E-04 -.473E-03 0.101E-04
-.287E+01 0.216E+03 0.509E+02 0.288E+01 -.215E+03 -.524E+02 -.444E-02 -.135E+01 0.146E+01 0.136E-05 0.382E-03 0.180E-03
-.170E+01 0.321E+02 -.136E+01 0.161E+01 -.314E+02 0.166E+01 0.874E-01 -.670E+00 -.292E+00 0.291E-04 -.404E-03 0.229E-03
-.282E+01 0.214E+03 -.522E+02 0.281E+01 -.213E+03 0.537E+02 0.758E-02 -.111E+01 -.152E+01 -.578E-05 0.498E-03 0.139E-03
0.138E+02 -.369E+03 -.367E+02 -.166E+02 0.371E+03 0.347E+02 0.272E+01 -.205E+01 0.201E+01 0.202E-02 -.248E-02 0.200E-02
-.625E+01 -.171E+03 0.454E+01 0.861E+01 0.171E+03 0.151E+02 -.241E+01 -.152E+00 -.197E+02 -.686E-03 -.413E-02 -.118E-02
0.501E+01 -.436E+03 0.173E+01 0.171E+02 0.457E+03 0.421E+01 -.221E+02 -.214E+02 -.594E+01 -.784E-04 -.244E-02 -.180E-03
0.259E+02 0.628E+03 0.499E+02 -.495E+02 -.649E+03 -.563E+02 0.237E+02 0.210E+02 0.642E+01 -.123E-04 0.122E-02 -.276E-03
0.262E+02 0.629E+03 -.499E+02 -.500E+02 -.650E+03 0.564E+02 0.239E+02 0.210E+02 -.652E+01 -.194E-04 0.474E-03 -.254E-03
-.525E+01 -.425E+03 0.887E+01 0.278E+02 0.446E+03 -.151E+02 -.225E+02 -.212E+02 0.626E+01 -.416E-04 -.265E-02 -.202E-03
0.793E+01 -.395E+03 -.122E+03 0.498E+01 0.409E+03 0.143E+03 -.129E+02 -.149E+02 -.214E+02 -.796E-03 -.356E-02 0.984E-03
0.263E+02 0.629E+03 0.508E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.210E+02 0.639E+01 -.250E-04 0.477E-03 0.277E-03
0.259E+02 0.622E+03 -.502E+02 -.496E+02 -.642E+03 0.560E+02 0.238E+02 0.203E+02 -.578E+01 -.188E-05 0.126E-02 0.242E-03
0.265E+02 -.287E+03 0.211E+02 -.475E+02 0.284E+03 0.570E+01 0.210E+02 0.324E+01 -.268E+02 0.444E-03 -.275E-02 -.375E-03
-.496E+02 -.441E+03 -.118E+02 0.717E+02 0.463E+03 0.176E+02 -.220E+02 -.218E+02 -.588E+01 0.619E-04 -.257E-02 -.315E-03
0.259E+02 0.628E+03 0.500E+02 -.495E+02 -.649E+03 -.564E+02 0.236E+02 0.212E+02 0.635E+01 -.326E-04 0.126E-02 -.286E-03
0.261E+02 0.628E+03 -.498E+02 -.500E+02 -.649E+03 0.563E+02 0.238E+02 0.209E+02 -.645E+01 -.407E-04 0.453E-03 -.257E-03
-.423E+02 -.449E+03 0.982E+01 0.641E+02 0.470E+03 -.165E+02 -.218E+02 -.215E+02 0.667E+01 0.118E-03 -.267E-02 -.378E-03
-.153E+02 -.211E+03 -.194E+02 0.158E+02 0.210E+03 0.160E+01 -.615E+00 0.173E+01 0.178E+02 0.933E-03 -.438E-02 0.142E-02
0.261E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.640E+01 -.469E-04 0.505E-03 0.281E-03
0.262E+02 0.625E+03 -.505E+02 -.499E+02 -.645E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.435E-04 0.124E-02 0.253E-03
0.406E+02 -.862E+02 0.311E+02 -.457E+02 0.872E+02 -.356E+02 0.514E+01 -.100E+01 0.443E+01 -.540E-05 -.415E-03 -.432E-04
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.805E+00 -.468E+01 -.181E-04 0.237E-03 -.311E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.869E+00 0.470E+01 -.157E-04 0.918E-04 0.113E-05
0.411E+02 -.861E+02 -.277E+02 -.462E+02 0.872E+02 0.321E+02 0.507E+01 -.115E+01 -.434E+01 0.507E-05 -.423E-03 -.556E-04
0.250E+02 -.101E+03 0.261E+02 -.266E+02 0.106E+03 -.324E+02 0.179E+01 -.435E+01 0.626E+01 -.216E-03 -.533E-03 0.994E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.879E+00 -.470E+01 -.239E-04 0.955E-04 0.861E-06
-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.900E+00 0.463E+01 -.282E-04 0.234E-03 0.353E-04
-.258E+02 -.125E+03 0.282E+02 0.302E+02 0.132E+03 -.290E+02 -.450E+01 -.640E+01 0.805E+00 0.201E-04 -.439E-03 -.508E-04
0.380E+02 -.831E+02 0.299E+02 -.432E+02 0.841E+02 -.343E+02 0.520E+01 -.950E+00 0.435E+01 -.233E-04 -.418E-03 -.632E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.356E+02 -.528E+01 0.864E+00 -.468E+01 -.245E-04 0.230E-03 -.360E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.874E+00 0.470E+01 -.191E-04 0.911E-04 -.111E-05
0.336E+02 -.861E+02 -.320E+02 -.386E+02 0.872E+02 0.364E+02 0.496E+01 -.108E+01 -.440E+01 0.448E-04 -.432E-03 -.784E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.114E-04 0.896E-04 0.990E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 -.287E-04 0.234E-03 0.312E-04
0.566E+01 -.560E+02 -.865E+01 -.581E+01 0.499E+02 0.869E+01 0.884E-01 0.653E+01 -.623E-01 -.501E-04 0.868E-03 0.601E-04
0.486E+02 -.577E+03 -.872E+02 -.555E+02 0.590E+03 0.877E+02 0.680E+01 -.129E+02 -.475E+00 -.294E-03 -.520E-03 -.280E-03
-.216E+03 -.809E+03 -.530E+02 0.260E+03 0.824E+03 0.430E+02 -.439E+02 -.149E+02 0.993E+01 0.269E-02 -.192E-02 0.109E-02
0.121E+03 -.833E+03 0.347E+03 -.136E+03 0.847E+03 -.386E+03 0.154E+02 -.146E+02 0.389E+02 -.120E-02 -.190E-02 -.151E-02
0.357E+02 -.801E+03 -.322E+03 -.447E+02 0.815E+03 0.366E+03 0.904E+01 -.142E+02 -.444E+02 0.104E-02 -.224E-02 0.273E-02
0.201E+03 -.737E+03 -.257E+02 -.226E+03 0.745E+03 0.347E+02 0.257E+02 -.818E+01 -.895E+01 -.297E-02 -.279E-02 -.130E-02
0.131E+02 -.819E+03 -.258E+02 -.127E+02 0.865E+03 0.254E+02 -.370E+00 -.458E+02 0.429E+00 -.149E-03 0.289E-02 0.208E-03
-.249E+03 -.760E+03 0.238E+03 0.282E+03 0.770E+03 -.251E+03 -.328E+02 -.988E+01 0.122E+02 0.157E-02 -.258E-02 -.437E-02
-----------------------------------------------------------------------------------------------
-.609E+02 0.670E+02 0.342E+02 -.171E-12 0.171E-11 0.142E-12 0.609E+02 -.669E+02 -.340E+02 0.440E-03 -.396E-01 -.400E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50895 7.79162 0.68067 0.003617 0.010742 0.004601
6.51305 9.75471 4.81708 -0.004112 0.008772 -0.000133
0.76140 7.78621 2.08936 0.005307 0.006023 0.003266
0.76350 9.71137 3.44602 0.002935 0.011726 0.025636
6.58304 13.72513 4.75240 0.031246 0.004248 0.037007
0.80518 13.63252 3.32273 0.041502 0.006237 -0.010590
6.51509 11.61594 0.71553 0.009609 0.004944 -0.006519
6.47972 5.81875 4.79257 0.002327 -0.000503 -0.003105
0.76889 11.62110 2.10260 0.005619 -0.025867 -0.013830
0.73124 5.79984 3.40016 0.002016 0.001398 0.007332
2.70171 16.76080 5.59269 -0.134382 0.134248 0.263087
6.51149 7.80023 6.12264 0.002188 0.002084 0.006111
6.51301 9.73093 10.17400 0.010927 0.001290 -0.015692
0.76421 7.83102 7.52383 0.004535 0.005460 -0.007399
0.76944 9.82096 8.80506 -0.003270 0.005135 -0.009396
6.52099 13.60840 10.30616 0.003721 0.000603 0.004304
0.78078 13.74849 8.91643 0.022654 0.061267 -0.018345
6.52047 11.75417 6.08407 -0.001644 0.005125 -0.013484
6.47998 5.80018 10.21563 0.003440 -0.000551 -0.003548
0.77073 11.81996 7.49551 -0.002895 -0.015258 0.000255
0.73412 5.82905 8.83101 0.003730 0.010013 -0.001303
2.67596 7.79227 0.68031 0.001354 -0.010278 0.003688
2.67768 9.77685 4.81907 0.012467 -0.025565 -0.029597
4.59175 7.79554 2.08863 -0.001152 0.010968 0.009171
4.59636 9.71969 3.45140 0.004774 0.018545 0.010631
2.73352 13.73311 4.70579 0.001831 -0.057683 0.015818
4.66686 13.66866 3.34406 -0.008169 0.012176 0.010142
2.69840 11.61193 0.73621 0.010856 -0.011148 0.014808
2.64692 5.81819 4.79072 -0.000759 0.012096 -0.002751
4.61872 11.64256 2.12340 0.010818 -0.009819 -0.011198
4.56365 5.80896 3.40147 -0.000408 -0.001084 0.002647
2.67492 7.80852 6.11530 0.003033 -0.000787 0.007076
2.68386 9.73440 10.18213 -0.004721 -0.005575 -0.013322
4.59112 7.81189 7.51652 -0.002511 0.006000 -0.004052
4.59573 9.78854 8.80464 0.007834 0.013221 -0.002567
2.69477 13.59336 10.32771 0.011124 -0.002858 0.031584
4.59442 13.69269 8.90160 -0.010391 0.070190 -0.025102
2.68620 11.78321 6.08005 0.004232 -0.004996 0.011356
2.64977 5.79999 10.21699 0.000148 -0.005950 -0.004073
4.60045 11.77149 7.49378 0.004539 -0.000380 0.009023
4.56397 5.81822 8.82839 0.000239 0.002620 0.002325
4.51817 16.76073 8.10421 -0.061077 -0.044220 -0.033253
2.77152 15.07056 5.61357 -0.046597 0.050996 0.003829
0.86016 14.92930 2.26492 -0.002526 0.018427 -0.006093
2.56451 4.51476 5.85879 0.002650 0.019900 0.008045
0.64606 4.49014 2.34034 0.006150 0.000084 -0.003742
2.79077 14.91487 0.50936 -0.004406 0.002100 0.022978
0.93569 15.28860 8.43524 -0.002821 -0.077613 0.021654
2.56319 4.49529 0.44518 0.003780 -0.002948 0.004705
0.64852 4.54683 7.73834 0.004973 0.004636 -0.003506
6.66083 14.98114 5.80738 0.093159 0.041939 0.003018
4.71881 14.96735 2.28886 0.022049 0.002266 -0.025945
6.39395 4.51720 5.86216 0.004547 -0.003618 0.004043
4.48038 4.50116 2.33918 0.004746 -0.003080 -0.003228
6.59814 14.93599 0.48321 -0.004036 0.018356 0.012799
4.57066 15.10187 8.08335 -0.075388 0.077197 0.012282
6.39531 4.49512 0.44332 0.005248 -0.002858 0.002209
4.47941 4.53046 7.74271 0.005773 -0.005117 -0.004798
0.09063 15.03906 1.62045 -0.016834 0.004544 -0.019639
7.15389 4.43539 6.51508 -0.002407 -0.003317 -0.003833
1.40461 4.40010 1.68840 -0.001266 -0.001934 0.002584
2.01964 15.04681 1.15161 -0.010035 0.008334 0.004550
0.69881 15.80855 7.63154 0.148698 0.038457 -0.113589
7.15392 4.40364 1.09508 -0.002381 -0.003467 -0.003677
1.41124 4.45119 7.09035 -0.002223 0.003421 0.003432
7.23991 15.77123 5.67795 -0.074627 -0.020507 -0.004316
3.93927 15.06908 1.65360 0.007217 0.012416 -0.014933
3.32400 4.42504 6.51073 -0.001060 0.007392 -0.005066
5.23906 4.41040 1.68743 -0.003108 -0.004272 0.001769
5.83734 15.05942 1.14113 -0.005262 0.005155 0.007983
3.32197 4.40655 1.09711 -0.001995 -0.003432 -0.003092
5.24052 4.44153 7.09185 0.000077 -0.003852 0.002528
3.33302 19.06066 7.14345 -0.057766 0.430403 -0.023508
3.35162 17.43663 7.07399 -0.064582 -0.044142 0.070143
6.01383 17.21495 7.77885 -0.059536 0.076705 -0.018756
2.11012 17.24602 4.16127 -0.153956 0.030459 0.002183
4.22868 17.18636 9.61693 -0.010693 -0.030683 0.022505
1.07846 16.80444 6.23379 0.078670 -0.176367 -0.009173
3.34268 20.05050 7.13684 0.001233 -0.336625 0.038198
4.26876 17.10623 5.05286 0.221406 -0.331962 -0.235152
-----------------------------------------------------------------------------------
total drift: 0.029207 0.004258 0.102195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7814041397 eV
energy without entropy= -445.7039349168 energy(sigma->0) = -445.75558107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.705
2 0.723 0.929 0.061 1.713
3 0.724 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.169 1.794
6 0.713 0.919 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.593 0.890 0.462 1.945
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.060 1.700
16 0.716 0.912 0.153 1.782
17 0.707 0.911 0.180 1.798
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.718
26 0.705 0.924 0.184 1.812
27 0.714 0.914 0.153 1.781
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.932 0.062 1.717
34 0.725 0.924 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.910 0.175 1.791
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.948 0.478 2.055
43 1.240 2.961 0.005 4.206
44 1.247 2.938 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 4.194
48 1.240 2.956 0.008 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.942 0.009 4.196
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.237 2.966 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 0.136 0.006 0.000 0.142
63 0.139 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.135 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 0.136
74 1.016 2.049 0.006 3.072
75 1.474 3.749 0.006 5.229
76 1.473 3.751 0.005 5.230
77 1.474 3.749 0.006 5.229
78 1.471 3.741 0.003 5.215
79 1.471 3.738 0.006 5.215
80 1.479 3.717 0.004 5.201
--------------------------------------------------
tot 61.80 110.33 5.03 177.17
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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): 780.079
User time (sec): 778.300
System time (sec): 1.780
Elapsed time (sec): 780.126
Maximum memory used (kb): 1592636.
Average memory used (kb): N/A
Minor page faults: 174154
Major page faults: 0
Voluntary context switches: 8684