iterations/neb0_image09_iter68_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 23:24:13
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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 23 2.35 2 2.35 3 2.36
5 0.862 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.39
6 0.105 0.538 0.305- 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 9 2.37 30 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 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.660 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.80
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 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 0.691- 38 2.38 18 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 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.61 6 2.38 38 2.38 27 2.38
27 0.610 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.197- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 40 2.38 26 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.342 0.592 0.524- 26 1.61 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 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 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.625 0.700- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.947 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 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 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.433 0.754 0.656- 79 0.98
74 0.439 0.689 0.648- 42 1.68 11 1.73
75 0.782 0.682 0.718- 42 1.60
76 0.265 0.684 0.394- 11 1.62
77 0.548 0.679 0.887- 42 1.60
78 0.140 0.661 0.584- 11 1.80
79 0.437 0.793 0.659- 73 0.98
80 0.555 0.660 0.451- 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)
0.849718230 0.307881790 0.062680330
0.850143700 0.385237840 0.444554970
0.099662130 0.307600080 0.192817000
0.100048350 0.383585150 0.318307200
0.861641330 0.542350070 0.439315740
0.105121240 0.537982950 0.304692810
0.849607640 0.458853640 0.065623550
0.845882750 0.229868460 0.442309470
0.100167310 0.458661630 0.193047530
0.095710870 0.229119700 0.313733040
0.354069260 0.659590670 0.517327710
0.850096890 0.308111350 0.565192100
0.850237710 0.384419000 0.938264880
0.100126150 0.309552610 0.694411070
0.100825020 0.388268120 0.812164030
0.851893010 0.537806950 0.951227010
0.103442800 0.543633060 0.820952940
0.851209880 0.464297180 0.560838030
0.846072280 0.229197590 0.942600990
0.101350340 0.466968030 0.690740610
0.096335290 0.230441400 0.814888040
0.349509290 0.307825350 0.062729920
0.350073020 0.385447710 0.444349710
0.599529390 0.308046640 0.192725700
0.600213640 0.384023150 0.318529190
0.354262910 0.541396890 0.435369070
0.609620320 0.541072570 0.310010990
0.353297830 0.458624750 0.068395140
0.345602610 0.229881050 0.442121190
0.603440920 0.460435700 0.197372810
0.595787700 0.229523700 0.313877780
0.349224100 0.308235560 0.564447220
0.350540920 0.384568750 0.939424030
0.599237960 0.308715780 0.693530360
0.599937200 0.386867470 0.812229370
0.353452460 0.536937990 0.953817520
0.600027000 0.541665640 0.819404450
0.351349730 0.464302960 0.560722440
0.346241340 0.229167330 0.942768800
0.600890970 0.465142820 0.691110020
0.595990400 0.229929210 0.814600440
0.586984640 0.663059180 0.746220040
0.341837500 0.592356090 0.524269870
0.112703390 0.589641770 0.208337860
0.334865560 0.178390080 0.540542220
0.084640710 0.177404940 0.215952670
0.363934840 0.589186650 0.047203630
0.111366690 0.604488020 0.778766650
0.334852050 0.177674950 0.041104630
0.084960060 0.179866070 0.713967750
0.875400580 0.590575550 0.538819800
0.617476410 0.591114060 0.209384240
0.834685470 0.178398520 0.540790360
0.585010720 0.177874430 0.215861300
0.861125840 0.590086460 0.044741860
0.591773150 0.597238420 0.745047890
0.834886320 0.177667610 0.040868210
0.584908710 0.179083310 0.714413140
0.011996220 0.594161700 0.148985840
0.933810880 0.175204490 0.601053980
0.183634510 0.173824630 0.155826770
0.263297350 0.594245800 0.106778460
0.114446270 0.625448370 0.700058260
0.933900060 0.173981850 0.100948970
0.184524600 0.175993520 0.654250030
0.946802430 0.622777890 0.528519230
0.514648870 0.595667680 0.152045270
0.434059530 0.174810700 0.600562500
0.683996890 0.174290510 0.155709860
0.761598810 0.594771640 0.105930090
0.433883250 0.174129710 0.101220260
0.684221980 0.175475510 0.654396090
0.432755160 0.754263180 0.656492360
0.439076490 0.688668440 0.648390110
0.781828330 0.681729320 0.717725930
0.265063750 0.683899850 0.394191130
0.547996470 0.678541090 0.886763860
0.139743140 0.660635640 0.584308020
0.437128950 0.792932480 0.659181890
0.554624180 0.659635860 0.451395170
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)
0.84971823 0.30788179 0.06268033
0.85014370 0.38523784 0.44455497
0.09966213 0.30760008 0.19281700
0.10004835 0.38358515 0.31830720
0.86164133 0.54235007 0.43931574
0.10512124 0.53798295 0.30469281
0.84960764 0.45885364 0.06562355
0.84588275 0.22986846 0.44230947
0.10016731 0.45866163 0.19304753
0.09571087 0.22911970 0.31373304
0.35406926 0.65959067 0.51732771
0.85009689 0.30811135 0.56519210
0.85023771 0.38441900 0.93826488
0.10012615 0.30955261 0.69441107
0.10082502 0.38826812 0.81216403
0.85189301 0.53780695 0.95122701
0.10344280 0.54363306 0.82095294
0.85120988 0.46429718 0.56083803
0.84607228 0.22919759 0.94260099
0.10135034 0.46696803 0.69074061
0.09633529 0.23044140 0.81488804
0.34950929 0.30782535 0.06272992
0.35007302 0.38544771 0.44434971
0.59952939 0.30804664 0.19272570
0.60021364 0.38402315 0.31852919
0.35426291 0.54139689 0.43536907
0.60962032 0.54107257 0.31001099
0.35329783 0.45862475 0.06839514
0.34560261 0.22988105 0.44212119
0.60344092 0.46043570 0.19737281
0.59578770 0.22952370 0.31387778
0.34922410 0.30823556 0.56444722
0.35054092 0.38456875 0.93942403
0.59923796 0.30871578 0.69353036
0.59993720 0.38686747 0.81222937
0.35345246 0.53693799 0.95381752
0.60002700 0.54166564 0.81940445
0.35134973 0.46430296 0.56072244
0.34624134 0.22916733 0.94276880
0.60089097 0.46514282 0.69111002
0.59599040 0.22992921 0.81460044
0.58698464 0.66305918 0.74622004
0.34183750 0.59235609 0.52426987
0.11270339 0.58964177 0.20833786
0.33486556 0.17839008 0.54054222
0.08464071 0.17740494 0.21595267
0.36393484 0.58918665 0.04720363
0.11136669 0.60448802 0.77876665
0.33485205 0.17767495 0.04110463
0.08496006 0.17986607 0.71396775
0.87540058 0.59057555 0.53881980
0.61747641 0.59111406 0.20938424
0.83468547 0.17839852 0.54079036
0.58501072 0.17787443 0.21586130
0.86112584 0.59008646 0.04474186
0.59177315 0.59723842 0.74504789
0.83488632 0.17766761 0.04086821
0.58490871 0.17908331 0.71441314
0.01199622 0.59416170 0.14898584
0.93381088 0.17520449 0.60105398
0.18363451 0.17382463 0.15582677
0.26329735 0.59424580 0.10677846
0.11444627 0.62544837 0.70005826
0.93390006 0.17398185 0.10094897
0.18452460 0.17599352 0.65425003
0.94680243 0.62277789 0.52851923
0.51464887 0.59566768 0.15204527
0.43405953 0.17481070 0.60056250
0.68399689 0.17429051 0.15570986
0.76159881 0.59477164 0.10593009
0.43388325 0.17412971 0.10122026
0.68422198 0.17547551 0.65439609
0.43275516 0.75426318 0.65649236
0.43907649 0.68866844 0.64839011
0.78182833 0.68172932 0.71772593
0.26506375 0.68389985 0.39419113
0.54799647 0.67854109 0.88676386
0.13974314 0.66063564 0.58430802
0.43712895 0.79293248 0.65918189
0.55462418 0.65963586 0.45139517
position of ions in cartesian coordinates (Angst):
6.51147577 7.79747579 0.67928303
6.51473619 9.75661058 4.81775779
0.76372087 7.79034115 2.08960796
0.76668051 9.71475423 3.44957789
6.60284368 13.73566634 4.76097890
0.80555457 13.62506379 3.30203520
6.51062831 11.62101906 0.71117947
6.48208410 5.82169459 4.79342273
0.76759211 11.61615617 2.09210627
0.73344197 5.80273135 3.40000653
2.71326815 16.70492523 5.60641490
6.51437748 7.80328967 6.12513374
6.51545660 9.73587248 10.16822045
0.76727670 7.83979131 7.52551331
0.77263221 9.83335606 8.80163276
6.52814132 13.62060638 10.30869443
0.79269252 13.76815960 8.89688046
6.52290643 11.75888324 6.07794755
6.48353649 5.80470400 10.21521200
0.77665779 11.82652572 7.48573558
0.73822696 5.83620498 8.83115356
2.67832464 7.79604638 0.67982045
2.68264456 9.76192579 4.81553334
4.59425367 7.80165081 2.08861852
4.59949714 9.72584710 3.45198365
2.71475211 13.71152592 4.71820781
4.67158147 13.70331212 3.35966970
2.70735660 11.61522214 0.74121591
2.64838736 5.82201345 4.79138229
4.62422811 11.66108663 2.13898046
4.56558072 5.81296313 3.40157511
2.67613920 7.80643544 6.11706128
2.68623012 9.73966508 10.18078246
4.59202041 7.81859759 7.51596883
4.59737876 9.79788292 8.80234086
2.70854155 13.59859892 10.33676846
4.59806690 13.71833233 8.88009907
2.69242812 11.75902963 6.07669487
2.65328201 5.80393763 10.21703061
4.60468759 11.78030009 7.48973898
4.56713403 5.82323316 8.82803676
4.49812199 16.79276940 8.08698059
2.61953495 15.00212881 5.68164889
0.86365735 14.93338540 2.25781156
2.56610827 4.51794284 5.85799658
0.64861022 4.49299299 2.34033523
2.78886907 14.92185894 0.51155801
0.85341408 15.30938449 8.43969667
2.56600474 4.49983132 0.44546156
0.65105744 4.55532406 7.73745414
6.70828218 14.95703449 5.83933027
4.73178348 14.97067291 2.26915145
6.39627823 4.51815660 5.86068574
4.48299565 4.50488339 2.33934503
6.59889342 14.94464770 0.48487917
4.53481683 15.12577967 8.07427770
6.39781736 4.49964542 0.44289942
4.48221394 4.53549973 7.74228095
0.09192823 15.04785805 1.61459828
7.15588615 4.43726395 6.51377826
1.40720961 4.40231734 1.68873522
2.01767392 15.04998798 1.15718593
0.87701321 15.84023051 7.58671338
7.15656955 4.40629913 1.09401023
1.41403046 4.45724709 7.09027768
7.25544170 15.77259740 5.72770031
3.94380576 15.08599880 1.64775412
3.32624158 4.42729075 6.50845196
5.24153657 4.41411631 1.68746824
5.83620784 15.06330551 1.14799193
3.32489073 4.41004386 1.09695027
5.24326145 4.44412786 7.09186057
3.31624607 19.10262015 7.11457839
3.36468705 17.44135465 7.02677220
5.99122868 17.26561310 7.77818251
2.03121002 17.32058438 4.27195177
4.19935175 17.18486735 9.61009051
1.07086566 16.73139035 6.33229793
3.34976286 20.08196657 7.14372553
4.25014055 16.70606972 4.89188682
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2354
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 : 1704
total energy-change (2. order) : 0.2096361E+04 (-0.1161079E+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 = 24062.86085665
-Hartree energ DENC = -38237.74440871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20431262
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00477774
eigenvalues EBANDS = -539.05214226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.36074893 eV
energy without entropy = 2096.35597119 energy(sigma->0) = 2096.35915635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2235885E+04 (-0.2143596E+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 = 24062.86085665
-Hartree energ DENC = -38237.74440871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20431262
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02060384
eigenvalues EBANDS = -2774.95285392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.52413663 eV
energy without entropy = -139.54474047 energy(sigma->0) = -139.53100458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3264197E+03 (-0.3228913E+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 = 24062.86085665
-Hartree energ DENC = -38237.74440871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20431262
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01476226
eigenvalues EBANDS = -3101.33723429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.94388310 eV
energy without entropy = -465.92912084 energy(sigma->0) = -465.93896235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1326333E+02 (-0.1320551E+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 = 24062.86085665
-Hartree energ DENC = -38237.74440871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20431262
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01638079
eigenvalues EBANDS = -3114.59894314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20721048 eV
energy without entropy = -479.19082969 energy(sigma->0) = -479.20175022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4918677E+00 (-0.4915956E+00)
number of electron 325.9999878 magnetization
augmentation part 12.2031915 magnetization
Broyden mixing:
rms(total) = 0.42710E+01 rms(broyden)= 0.42677E+01
rms(prec ) = 0.44538E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38237.74440871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20431262
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01647400
eigenvalues EBANDS = -3115.09071759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.69907814 eV
energy without entropy = -479.68260414 energy(sigma->0) = -479.69358681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3263937E+02 (-0.1431166E+02)
number of electron 325.9999889 magnetization
augmentation part 9.4436456 magnetization
Broyden mixing:
rms(total) = 0.27113E+01 rms(broyden)= 0.27094E+01
rms(prec ) = 0.27728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38643.02572728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42706798
PAW double counting = 19897.68126907 -19228.69011631
entropy T*S EENTRO = 0.01702158
eigenvalues EBANDS = -2697.21195657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.05971067 eV
energy without entropy = -447.07673225 energy(sigma->0) = -447.06538453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2109015E+01 (-0.7732333E+01)
number of electron 325.9999907 magnetization
augmentation part 9.1015334 magnetization
Broyden mixing:
rms(total) = 0.13671E+01 rms(broyden)= 0.13653E+01
rms(prec ) = 0.14339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
1.1955 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38698.94668396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43508153
PAW double counting = 26865.63542921 -26196.67843832
entropy T*S EENTRO = -0.01567068
eigenvalues EBANDS = -2647.34117464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.16872600 eV
energy without entropy = -449.15305532 energy(sigma->0) = -449.16350244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.2996071E+01 (-0.8140827E+00)
number of electron 325.9999896 magnetization
augmentation part 9.1173609 magnetization
Broyden mixing:
rms(total) = 0.79501E+00 rms(broyden)= 0.79367E+00
rms(prec ) = 0.83510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
1.5316 1.1217 0.5615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38706.95164312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97795111
PAW double counting = 30792.51471457 -30123.13455833
entropy T*S EENTRO = -0.03737343
eigenvalues EBANDS = -2639.28447659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17265494 eV
energy without entropy = -446.13528151 energy(sigma->0) = -446.16019713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4918176E+00 (-0.1041006E+01)
number of electron 325.9999904 magnetization
augmentation part 9.4039708 magnetization
Broyden mixing:
rms(total) = 0.44598E+00 rms(broyden)= 0.44359E+00
rms(prec ) = 0.51856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.1586 0.9645 0.9645 0.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38728.31619533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.91950274
PAW double counting = 33321.01068326 -32651.54919555
entropy T*S EENTRO = -0.00938371
eigenvalues EBANDS = -2620.46261480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.66447253 eV
energy without entropy = -446.65508883 energy(sigma->0) = -446.66134463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5547561E+00 (-0.5055449E-01)
number of electron 325.9999894 magnetization
augmentation part 9.1620043 magnetization
Broyden mixing:
rms(total) = 0.47656E+00 rms(broyden)= 0.47398E+00
rms(prec ) = 0.53250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.2046 1.0974 1.0974 0.7864 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.88780452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45583156
PAW double counting = 34900.58496945 -34231.36682133
entropy T*S EENTRO = -0.03214575
eigenvalues EBANDS = -2598.60647670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10971644 eV
energy without entropy = -446.07757069 energy(sigma->0) = -446.09900119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1564551E+00 (-0.4545732E+00)
number of electron 325.9999905 magnetization
augmentation part 9.3127343 magnetization
Broyden mixing:
rms(total) = 0.40602E+00 rms(broyden)= 0.40292E+00
rms(prec ) = 0.47101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.3443 1.4188 0.9434 0.9434 0.6407 0.3438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38757.62539656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79798567
PAW double counting = 34896.93129055 -34227.63871436
entropy T*S EENTRO = 0.00029271
eigenvalues EBANDS = -2593.47436043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26617156 eV
energy without entropy = -446.26646427 energy(sigma->0) = -446.26626913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2736546E+00 (-0.7914054E-01)
number of electron 325.9999898 magnetization
augmentation part 9.1653669 magnetization
Broyden mixing:
rms(total) = 0.19416E+00 rms(broyden)= 0.19144E+00
rms(prec ) = 0.21615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
2.3638 2.3638 0.9897 0.9897 0.9364 0.5913 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38756.72758613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07366993
PAW double counting = 34974.85414702 -34305.50443420
entropy T*S EENTRO = -0.06915005
eigenvalues EBANDS = -2594.36189440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99251698 eV
energy without entropy = -445.92336692 energy(sigma->0) = -445.96946696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1858125E-01 (-0.6158893E-01)
number of electron 325.9999903 magnetization
augmentation part 9.2882615 magnetization
Broyden mixing:
rms(total) = 0.21759E+00 rms(broyden)= 0.21638E+00
rms(prec ) = 0.25476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.4143 2.4143 0.9571 0.9571 0.8779 0.8070 0.5187 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38752.85441661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83976419
PAW double counting = 34667.90076377 -33998.39367486
entropy T*S EENTRO = -0.05312304
eigenvalues EBANDS = -2598.19314253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01109823 eV
energy without entropy = -445.95797519 energy(sigma->0) = -445.99339055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3171252E-01 (-0.8553762E-02)
number of electron 325.9999900 magnetization
augmentation part 9.2428380 magnetization
Broyden mixing:
rms(total) = 0.29527E-01 rms(broyden)= 0.27378E-01
rms(prec ) = 0.33331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
2.3950 2.3950 1.2314 0.9502 0.9502 0.7423 0.7423 0.4855 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38752.80222397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92829592
PAW double counting = 34652.19393323 -33982.69059037
entropy T*S EENTRO = -0.07878647
eigenvalues EBANDS = -2598.27274491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97938571 eV
energy without entropy = -445.90059924 energy(sigma->0) = -445.95312355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5175250E-02 (-0.1789387E-02)
number of electron 325.9999899 magnetization
augmentation part 9.2173080 magnetization
Broyden mixing:
rms(total) = 0.52681E-01 rms(broyden)= 0.52199E-01
rms(prec ) = 0.60012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.8145 2.4921 1.2823 0.9120 0.9120 0.9078 0.9078 0.6431 0.5140 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38753.66384980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02552028
PAW double counting = 34673.14855572 -34003.66259455
entropy T*S EENTRO = -0.07963637
eigenvalues EBANDS = -2597.49528710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98456096 eV
energy without entropy = -445.90492459 energy(sigma->0) = -445.95801550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9796693E-03 (-0.1144461E-02)
number of electron 325.9999900 magnetization
augmentation part 9.2350444 magnetization
Broyden mixing:
rms(total) = 0.18821E-01 rms(broyden)= 0.18486E-01
rms(prec ) = 0.23105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.8366 2.4040 1.9114 1.0051 1.0051 0.8874 0.8874 0.7099 0.7099 0.5155
0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38752.91228065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00905822
PAW double counting = 34613.62803957 -33944.11262173
entropy T*S EENTRO = -0.07943847
eigenvalues EBANDS = -2598.26102843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98554063 eV
energy without entropy = -445.90610216 energy(sigma->0) = -445.95906114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2019052E-02 (-0.2233226E-03)
number of electron 325.9999900 magnetization
augmentation part 9.2293416 magnetization
Broyden mixing:
rms(total) = 0.54567E-02 rms(broyden)= 0.53721E-02
rms(prec ) = 0.82247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
3.4434 2.4013 2.4013 0.9200 0.9200 1.0002 1.0002 1.0257 0.7930 0.6630
0.5199 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38752.89448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03837658
PAW double counting = 34614.12045071 -33944.61570669
entropy T*S EENTRO = -0.07984912
eigenvalues EBANDS = -2598.29907643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98755968 eV
energy without entropy = -445.90771056 energy(sigma->0) = -445.96094331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3743896E-02 (-0.1227773E-03)
number of electron 325.9999900 magnetization
augmentation part 9.2301927 magnetization
Broyden mixing:
rms(total) = 0.46730E-02 rms(broyden)= 0.46655E-02
rms(prec ) = 0.60778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
3.5222 2.5175 2.5175 1.4466 0.9067 0.9067 0.9933 0.9933 0.3183 0.7874
0.7874 0.6684 0.5195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38752.31183694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04206032
PAW double counting = 34606.68372450 -33937.18208497
entropy T*S EENTRO = -0.07971921
eigenvalues EBANDS = -2598.88617814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99130357 eV
energy without entropy = -445.91158437 energy(sigma->0) = -445.96473051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1493491E-02 (-0.5722162E-04)
number of electron 325.9999900 magnetization
augmentation part 9.2305303 magnetization
Broyden mixing:
rms(total) = 0.35514E-02 rms(broyden)= 0.35346E-02
rms(prec ) = 0.42050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
3.6416 2.6097 2.4519 1.5840 0.9073 0.9073 0.9936 0.9936 0.3183 0.8281
0.8281 0.6876 0.5288 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.95354411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02947123
PAW double counting = 34607.52509033 -33938.02164119
entropy T*S EENTRO = -0.07987070
eigenvalues EBANDS = -2599.23503347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99279707 eV
energy without entropy = -445.91292636 energy(sigma->0) = -445.96617350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8988554E-03 (-0.1658914E-04)
number of electron 325.9999900 magnetization
augmentation part 9.2293637 magnetization
Broyden mixing:
rms(total) = 0.79838E-02 rms(broyden)= 0.79634E-02
rms(prec ) = 0.92336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
4.6141 2.9734 2.4215 1.9110 0.3183 0.9385 0.9385 0.9619 0.9619 0.9492
0.9492 0.9006 0.5200 0.6597 0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.75075298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02562745
PAW double counting = 34608.46483909 -33938.95857506
entropy T*S EENTRO = -0.07991988
eigenvalues EBANDS = -2599.43764539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99369592 eV
energy without entropy = -445.91377604 energy(sigma->0) = -445.96705596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1047930E-02 (-0.1270955E-03)
number of electron 325.9999900 magnetization
augmentation part 9.2346431 magnetization
Broyden mixing:
rms(total) = 0.14662E-01 rms(broyden)= 0.14580E-01
rms(prec ) = 0.16885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
5.4278 2.9289 2.4678 2.0974 1.2786 0.8954 0.8954 0.9599 0.9599 0.3183
0.9183 0.5191 0.6587 0.6587 0.7376 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.63102882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02422472
PAW double counting = 34612.95276838 -33943.44581983
entropy T*S EENTRO = -0.07947846
eigenvalues EBANDS = -2599.55814071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99474385 eV
energy without entropy = -445.91526539 energy(sigma->0) = -445.96825103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1001852E-03 (-0.6444840E-04)
number of electron 325.9999900 magnetization
augmentation part 9.2303400 magnetization
Broyden mixing:
rms(total) = 0.18213E-02 rms(broyden)= 0.16027E-02
rms(prec ) = 0.18300E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
5.8738 3.0688 2.2950 2.2950 1.3095 0.8417 0.8417 0.9597 0.9597 0.8731
0.8731 0.3183 0.5192 0.7136 0.7136 0.6745 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.57409214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02793794
PAW double counting = 34614.54301830 -33945.03730809
entropy T*S EENTRO = -0.07984599
eigenvalues EBANDS = -2599.61728491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99484404 eV
energy without entropy = -445.91499805 energy(sigma->0) = -445.96822871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1698286E-03 (-0.8735205E-05)
number of electron 325.9999900 magnetization
augmentation part 9.2318114 magnetization
Broyden mixing:
rms(total) = 0.54183E-02 rms(broyden)= 0.54102E-02
rms(prec ) = 0.62249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
6.1282 3.0787 2.3388 2.3388 1.1356 1.1356 1.2697 0.8994 0.8994 0.9874
0.9874 0.3183 0.8557 0.7006 0.7006 0.5188 0.6165 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.54921795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02570239
PAW double counting = 34614.34328630 -33944.83795222
entropy T*S EENTRO = -0.07972907
eigenvalues EBANDS = -2599.63983418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99501386 eV
energy without entropy = -445.91528480 energy(sigma->0) = -445.96843751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1328701E-03 (-0.1877428E-04)
number of electron 325.9999900 magnetization
augmentation part 9.2293372 magnetization
Broyden mixing:
rms(total) = 0.46763E-02 rms(broyden)= 0.46265E-02
rms(prec ) = 0.53774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
6.8062 3.0487 2.3889 2.3889 1.7467 1.0320 1.0320 0.9250 0.9250 1.0294
1.0294 0.3183 0.8222 0.8222 0.8097 0.8097 0.6244 0.5165 0.5515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.49467241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02634508
PAW double counting = 34614.09099235 -33944.58661515
entropy T*S EENTRO = -0.07989829
eigenvalues EBANDS = -2599.69402917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99514673 eV
energy without entropy = -445.91524845 energy(sigma->0) = -445.96851397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7867353E-04 (-0.2138624E-05)
number of electron 325.9999900 magnetization
augmentation part 9.2298875 magnetization
Broyden mixing:
rms(total) = 0.21868E-02 rms(broyden)= 0.21859E-02
rms(prec ) = 0.25238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
6.9722 3.2813 2.5231 2.5231 1.8991 1.0951 1.0951 1.3539 0.9053 0.9053
0.9667 0.9667 0.3183 0.7995 0.7995 0.7218 0.7218 0.6200 0.5175 0.5638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.49269306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02686697
PAW double counting = 34613.72767414 -33944.22306627
entropy T*S EENTRO = -0.07986120
eigenvalues EBANDS = -2599.69687684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99522541 eV
energy without entropy = -445.91536420 energy(sigma->0) = -445.96860501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.6321591E-04 (-0.9955305E-06)
number of electron 325.9999900 magnetization
augmentation part 9.2296153 magnetization
Broyden mixing:
rms(total) = 0.32219E-02 rms(broyden)= 0.32211E-02
rms(prec ) = 0.37401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
7.2634 3.2862 2.5268 2.5268 1.8924 1.1011 1.1011 1.3530 0.9170 0.9170
0.9248 0.9248 0.3183 0.8867 0.8867 0.8536 0.7491 0.7491 0.6279 0.5166
0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.46840088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02649094
PAW double counting = 34613.51158911 -33944.00618063
entropy T*S EENTRO = -0.07987797
eigenvalues EBANDS = -2599.72164006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99528862 eV
energy without entropy = -445.91541066 energy(sigma->0) = -445.96866264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1206284E-04 (-0.2228666E-05)
number of electron 325.9999900 magnetization
augmentation part 9.2306215 magnetization
Broyden mixing:
rms(total) = 0.60805E-03 rms(broyden)= 0.54574E-03
rms(prec ) = 0.63067E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
7.5448 3.4335 3.0962 2.4386 1.7448 1.7448 1.1892 1.1892 1.0240 1.0240
0.9150 0.9150 0.3183 0.9076 0.9076 0.8483 0.8483 0.7562 0.7562 0.6308
0.5161 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.46365691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02559105
PAW double counting = 34612.92247727 -33943.41688527
entropy T*S EENTRO = -0.07981673
eigenvalues EBANDS = -2599.72574095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99530069 eV
energy without entropy = -445.91548396 energy(sigma->0) = -445.96869511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2400631E-04 (-0.2921614E-06)
number of electron 325.9999900 magnetization
augmentation part 9.2305858 magnetization
Broyden mixing:
rms(total) = 0.19884E-03 rms(broyden)= 0.19747E-03
rms(prec ) = 0.22174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
7.6537 3.8317 2.8902 2.4879 2.0741 1.5486 1.1691 1.1691 1.0077 1.0077
1.0129 1.0129 0.9064 0.9064 0.3183 0.7654 0.7654 0.8315 0.8315 0.6624
0.6296 0.5160 0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.45302375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02569449
PAW double counting = 34612.77412256 -33943.26857054
entropy T*S EENTRO = -0.07982845
eigenvalues EBANDS = -2599.73644987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99532469 eV
energy without entropy = -445.91549624 energy(sigma->0) = -445.96871521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8367293E-05 (-0.8250634E-07)
number of electron 325.9999900 magnetization
augmentation part 9.2305858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24062.86085665
-Hartree energ DENC = -38751.45161707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02586768
PAW double counting = 34612.93267065 -33943.42725632
entropy T*S EENTRO = -0.07982635
eigenvalues EBANDS = -2599.73790251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99533306 eV
energy without entropy = -445.91550671 energy(sigma->0) = -445.96872428
--------------------------------------------------------------------------------------------------------
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 -89.9490 2 -89.9532 3 -89.9423 4 -89.9363 5 -90.0897
6 -90.1218 7 -89.8292 8 -90.2906 9 -89.8229 10 -90.2816
11 -89.7435 12 -89.9104 13 -89.9491 14 -89.9378 15 -90.0279
16 -90.2531 17 -90.1875 18 -89.9338 19 -90.2766 20 -89.9873
21 -90.2918 22 -89.9453 23 -89.9596 24 -89.9472 25 -89.9257
26 -90.0206 27 -90.1779 28 -89.8191 29 -90.2913 30 -89.8456
31 -90.2854 32 -89.9129 33 -89.9553 34 -89.9240 35 -89.9997
36 -90.2154 37 -90.3169 38 -89.9268 39 -90.2742 40 -89.9901
41 -90.2887 42 -89.9984 43 -76.0792 44 -76.8712 45 -77.0619
46 -77.0623 47 -76.8205 48 -76.2193 49 -77.0630 50 -77.0697
51 -76.3878 52 -76.8594 53 -77.0537 54 -77.0627 55 -76.8494
56 -76.5373 57 -77.0660 58 -77.0584 59 -40.0389 60 -40.3692
61 -40.3968 62 -39.9522 63 -39.2437 64 -40.3976 65 -40.3714
66 -39.8928 67 -40.0271 68 -40.3817 69 -40.3948 70 -39.9165
71 -40.3956 72 -40.3657 73 -37.4770 74 -67.8196 75 -80.1894
76 -79.4391 77 -80.2323 78 -79.5707 79 -77.7659 80 -79.0960
E-fermi : -0.9673 XC(G=0): -5.5313 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6359 2.00000
2 -24.1308 2.00000
3 -23.9863 2.00000
4 -23.2716 2.00000
5 -22.8857 2.00000
6 -22.0059 2.00000
7 -21.8008 2.00000
8 -21.7576 2.00000
9 -21.7021 2.00000
10 -21.2723 2.00000
11 -21.2705 2.00000
12 -21.2690 2.00000
13 -21.2641 2.00000
14 -21.1193 2.00000
15 -21.0638 2.00000
16 -20.8332 2.00000
17 -20.7730 2.00000
18 -20.6338 2.00000
19 -20.5457 2.00000
20 -20.4934 2.00000
21 -20.3210 2.00000
22 -20.0691 2.00000
23 -14.8053 2.00000
24 -12.4532 2.00000
25 -11.7572 2.00000
26 -11.4477 2.00000
27 -11.3823 2.00000
28 -11.0096 2.00000
29 -10.9556 2.00000
30 -10.8287 2.00000
31 -10.6391 2.00000
32 -10.4989 2.00000
33 -10.4876 2.00000
34 -10.3755 2.00000
35 -10.3694 2.00000
36 -10.2322 2.00000
37 -10.1906 2.00000
38 -10.1429 2.00000
39 -10.1218 2.00000
40 -10.0778 2.00000
41 -9.7533 2.00000
42 -9.7359 2.00000
43 -9.6926 2.00000
44 -9.6352 2.00000
45 -9.5695 2.00000
46 -9.3649 2.00000
47 -9.2835 2.00000
48 -9.2510 2.00000
49 -9.1093 2.00000
50 -8.9143 2.00000
51 -8.9041 2.00000
52 -8.7545 2.00000
53 -8.7017 2.00000
54 -8.5547 2.00000
55 -8.3643 2.00000
56 -8.1648 2.00000
57 -7.9387 2.00000
58 -7.9076 2.00000
59 -7.8221 2.00000
60 -7.7788 2.00000
61 -7.7301 2.00000
62 -7.6356 2.00000
63 -7.4784 2.00000
64 -7.2885 2.00000
65 -7.1963 2.00000
66 -7.0892 2.00000
67 -7.0356 2.00000
68 -6.9968 2.00000
69 -6.9343 2.00000
70 -6.9224 2.00000
71 -6.8443 2.00000
72 -6.6974 2.00000
73 -6.5813 2.00000
74 -6.5183 2.00000
75 -6.3569 2.00000
76 -6.3431 2.00000
77 -6.2780 2.00000
78 -6.2101 2.00000
79 -6.0703 2.00000
80 -5.9204 2.00000
81 -5.8928 2.00000
82 -5.8739 2.00000
83 -5.8036 2.00000
84 -5.7837 2.00000
85 -5.6642 2.00000
86 -5.6054 2.00000
87 -5.5528 2.00000
88 -5.5116 2.00000
89 -5.4825 2.00000
90 -5.1929 2.00000
91 -5.1330 2.00000
92 -5.0924 2.00000
93 -5.0874 2.00000
94 -5.0808 2.00000
95 -5.0477 2.00000
96 -4.9490 2.00000
97 -4.9175 2.00000
98 -4.8490 2.00000
99 -4.8196 2.00000
100 -4.7983 2.00000
101 -4.7880 2.00000
102 -4.7301 2.00000
103 -4.7286 2.00000
104 -4.6767 2.00000
105 -4.6732 2.00000
106 -4.6185 2.00000
107 -4.5592 2.00000
108 -4.5192 2.00000
109 -4.5089 2.00000
110 -4.4775 2.00000
111 -4.4467 2.00000
112 -4.3103 2.00000
113 -4.2766 2.00000
114 -4.2113 2.00000
115 -4.2055 2.00000
116 -4.1937 2.00000
117 -4.1252 2.00000
118 -4.1111 2.00000
119 -4.0605 2.00000
120 -3.9835 2.00000
121 -3.9397 2.00000
122 -3.8692 2.00000
123 -3.8327 2.00000
124 -3.7956 2.00000
125 -3.7420 2.00000
126 -3.6857 2.00000
127 -3.6218 2.00000
128 -3.6055 2.00000
129 -3.5784 2.00000
130 -3.5765 2.00000
131 -3.5345 2.00000
132 -3.4797 2.00000
133 -3.3485 2.00000
134 -3.2951 2.00000
135 -3.2461 2.00000
136 -3.2131 2.00000
137 -2.9073 2.00000
138 -2.6954 2.00000
139 -2.6837 2.00000
140 -2.6249 2.00000
141 -2.5177 2.00000
142 -2.4387 2.00000
143 -2.4262 2.00000
144 -2.3922 2.00000
145 -2.3861 2.00000
146 -2.3296 2.00000
147 -2.3195 2.00000
148 -2.3043 2.00000
149 -2.2745 2.00000
150 -2.1646 2.00000
151 -2.0869 2.00000
152 -2.0570 2.00000
153 -2.0423 2.00000
154 -1.9803 2.00000
155 -1.9463 2.00000
156 -1.9177 2.00000
157 -1.8611 2.00000
158 -1.7337 2.00000
159 -1.6546 2.00001
160 -1.5321 2.00048
161 -1.0922 1.86141
162 -1.0096 1.34929
163 -0.9922 1.20859
164 -0.6669 -0.05513
165 0.2173 -0.00000
166 0.5429 -0.00000
167 0.5477 -0.00000
168 0.6091 -0.00000
169 0.6098 -0.00000
170 0.6171 -0.00000
171 0.8000 -0.00000
172 0.8329 -0.00000
173 0.8775 -0.00000
174 0.8899 -0.00000
175 0.9820 -0.00000
176 1.0837 -0.00000
177 1.1375 -0.00000
178 1.2721 -0.00000
179 1.5248 -0.00000
180 1.5301 -0.00000
181 1.6216 -0.00000
182 1.6376 -0.00000
183 1.9691 -0.00000
184 1.9831 -0.00000
185 2.0395 -0.00000
186 2.1226 -0.00000
187 2.1789 -0.00000
188 2.2228 -0.00000
189 2.3095 -0.00000
190 2.3415 -0.00000
191 2.3701 -0.00000
192 2.3894 -0.00000
193 2.4418 -0.00000
194 2.4825 -0.00000
195 2.5321 -0.00000
196 2.7021 -0.00000
197 2.7142 -0.00000
198 2.7550 -0.00000
199 2.9059 -0.00000
200 2.9844 -0.00000
201 3.0731 -0.00000
202 3.0914 -0.00000
203 3.0984 -0.00000
204 3.1354 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6351 2.00000
2 -24.1299 2.00000
3 -23.9859 2.00000
4 -23.2724 2.00000
5 -22.8839 2.00000
6 -22.0049 2.00000
7 -21.6450 2.00000
8 -21.6416 2.00000
9 -21.6114 2.00000
10 -21.6089 2.00000
11 -21.5341 2.00000
12 -21.5115 2.00000
13 -20.9535 2.00000
14 -20.9512 2.00000
15 -20.9145 2.00000
16 -20.9110 2.00000
17 -20.6796 2.00000
18 -20.6721 2.00000
19 -20.6306 2.00000
20 -20.5243 2.00000
21 -20.3236 2.00000
22 -20.0692 2.00000
23 -14.8043 2.00000
24 -11.9215 2.00000
25 -11.9209 2.00000
26 -11.2780 2.00000
27 -11.2657 2.00000
28 -11.0352 2.00000
29 -11.0300 2.00000
30 -10.9157 2.00000
31 -10.9154 2.00000
32 -10.7261 2.00000
33 -10.7090 2.00000
34 -10.5964 2.00000
35 -10.5638 2.00000
36 -10.3880 2.00000
37 -10.3807 2.00000
38 -10.3456 2.00000
39 -10.3368 2.00000
40 -9.7908 2.00000
41 -9.7665 2.00000
42 -9.6533 2.00000
43 -9.6445 2.00000
44 -9.5943 2.00000
45 -9.4882 2.00000
46 -9.4825 2.00000
47 -9.4304 2.00000
48 -9.3668 2.00000
49 -9.2609 2.00000
50 -8.7564 2.00000
51 -8.7168 2.00000
52 -8.5860 2.00000
53 -8.5573 2.00000
54 -8.5365 2.00000
55 -8.4496 2.00000
56 -8.2749 2.00000
57 -8.1208 2.00000
58 -7.7146 2.00000
59 -7.6546 2.00000
60 -7.6307 2.00000
61 -7.6114 2.00000
62 -7.5278 2.00000
63 -7.4207 2.00000
64 -7.2630 2.00000
65 -7.0189 2.00000
66 -6.9562 2.00000
67 -6.8335 2.00000
68 -6.7703 2.00000
69 -6.7357 2.00000
70 -6.5571 2.00000
71 -6.5137 2.00000
72 -6.4116 2.00000
73 -6.2494 2.00000
74 -6.1640 2.00000
75 -6.1244 2.00000
76 -6.0373 2.00000
77 -6.0311 2.00000
78 -5.9990 2.00000
79 -5.8689 2.00000
80 -5.8468 2.00000
81 -5.8351 2.00000
82 -5.7104 2.00000
83 -5.6505 2.00000
84 -5.5501 2.00000
85 -5.5470 2.00000
86 -5.4656 2.00000
87 -5.4611 2.00000
88 -5.4327 2.00000
89 -5.3634 2.00000
90 -5.3141 2.00000
91 -5.2975 2.00000
92 -5.2519 2.00000
93 -5.1846 2.00000
94 -5.1342 2.00000
95 -5.1131 2.00000
96 -5.0627 2.00000
97 -5.0246 2.00000
98 -5.0159 2.00000
99 -4.9749 2.00000
100 -4.9572 2.00000
101 -4.8454 2.00000
102 -4.8096 2.00000
103 -4.7662 2.00000
104 -4.7380 2.00000
105 -4.6342 2.00000
106 -4.6101 2.00000
107 -4.5934 2.00000
108 -4.5736 2.00000
109 -4.5239 2.00000
110 -4.4758 2.00000
111 -4.4362 2.00000
112 -4.4064 2.00000
113 -4.3753 2.00000
114 -4.3174 2.00000
115 -4.2696 2.00000
116 -4.2206 2.00000
117 -4.1919 2.00000
118 -4.1403 2.00000
119 -4.1156 2.00000
120 -4.0472 2.00000
121 -4.0137 2.00000
122 -3.9915 2.00000
123 -3.9455 2.00000
124 -3.9180 2.00000
125 -3.8833 2.00000
126 -3.8355 2.00000
127 -3.7761 2.00000
128 -3.7421 2.00000
129 -3.6983 2.00000
130 -3.6051 2.00000
131 -3.4478 2.00000
132 -3.4224 2.00000
133 -3.3806 2.00000
134 -3.3698 2.00000
135 -3.3147 2.00000
136 -3.2947 2.00000
137 -3.2392 2.00000
138 -3.1795 2.00000
139 -3.1406 2.00000
140 -3.1154 2.00000
141 -3.0661 2.00000
142 -2.9981 2.00000
143 -2.9657 2.00000
144 -2.8798 2.00000
145 -2.6439 2.00000
146 -2.5501 2.00000
147 -2.4257 2.00000
148 -2.4223 2.00000
149 -2.3113 2.00000
150 -2.2972 2.00000
151 -2.2294 2.00000
152 -2.2221 2.00000
153 -2.1316 2.00000
154 -2.1206 2.00000
155 -2.0035 2.00000
156 -1.9766 2.00000
157 -1.9573 2.00000
158 -1.9446 2.00000
159 -1.8986 2.00000
160 -1.8684 2.00000
161 -1.8087 2.00000
162 -1.7398 2.00000
163 -1.6519 2.00001
164 -0.9999 1.27150
165 0.2984 -0.00000
166 0.3132 -0.00000
167 0.7531 -0.00000
168 0.7610 -0.00000
169 1.4259 -0.00000
170 1.4754 -0.00000
171 1.5333 -0.00000
172 1.5484 -0.00000
173 1.5604 -0.00000
174 1.5799 -0.00000
175 1.6896 -0.00000
176 1.7020 -0.00000
177 1.8715 -0.00000
178 1.9013 -0.00000
179 2.1118 -0.00000
180 2.1399 -0.00000
181 2.1489 -0.00000
182 2.1666 -0.00000
183 2.2677 -0.00000
184 2.2750 -0.00000
185 2.2839 -0.00000
186 2.3102 -0.00000
187 2.3331 -0.00000
188 2.3533 -0.00000
189 2.4961 -0.00000
190 2.5226 -0.00000
191 2.5448 -0.00000
192 2.5728 -0.00000
193 2.7136 -0.00000
194 2.7511 -0.00000
195 3.2141 -0.00000
196 3.2272 -0.00000
197 3.3172 -0.00000
198 3.3472 -0.00000
199 3.3952 -0.00000
200 3.4047 -0.00000
201 3.4576 -0.00000
202 3.4619 -0.00000
203 3.5405 -0.00000
204 3.5811 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6354 2.00000
2 -24.1304 2.00000
3 -23.9859 2.00000
4 -23.2712 2.00000
5 -22.8851 2.00000
6 -22.0054 2.00000
7 -21.7838 2.00000
8 -21.7755 2.00000
9 -21.7019 2.00000
10 -21.2715 2.00000
11 -21.2707 2.00000
12 -21.2691 2.00000
13 -21.2643 2.00000
14 -21.1192 2.00000
15 -21.0637 2.00000
16 -20.8100 2.00000
17 -20.7944 2.00000
18 -20.6378 2.00000
19 -20.5390 2.00000
20 -20.4943 2.00000
21 -20.3218 2.00000
22 -20.0692 2.00000
23 -14.8053 2.00000
24 -12.2065 2.00000
25 -12.1705 2.00000
26 -11.5522 2.00000
27 -11.4928 2.00000
28 -10.8926 2.00000
29 -10.8086 2.00000
30 -10.4492 2.00000
31 -10.4349 2.00000
32 -10.4107 2.00000
33 -10.4009 2.00000
34 -10.3184 2.00000
35 -10.2438 2.00000
36 -10.2393 2.00000
37 -10.2290 2.00000
38 -10.1852 2.00000
39 -10.1746 2.00000
40 -10.1244 2.00000
41 -10.0906 2.00000
42 -9.7774 2.00000
43 -9.7642 2.00000
44 -9.7021 2.00000
45 -9.6430 2.00000
46 -9.4396 2.00000
47 -9.3942 2.00000
48 -9.3734 2.00000
49 -9.1402 2.00000
50 -8.8938 2.00000
51 -8.8753 2.00000
52 -8.8155 2.00000
53 -8.7380 2.00000
54 -8.3673 2.00000
55 -8.3528 2.00000
56 -8.3433 2.00000
57 -8.2234 2.00000
58 -7.8709 2.00000
59 -7.8326 2.00000
60 -7.7356 2.00000
61 -7.6595 2.00000
62 -7.4320 2.00000
63 -7.2751 2.00000
64 -7.0680 2.00000
65 -7.0032 2.00000
66 -6.9576 2.00000
67 -6.9420 2.00000
68 -6.9366 2.00000
69 -6.9208 2.00000
70 -6.8836 2.00000
71 -6.8091 2.00000
72 -6.7144 2.00000
73 -6.6596 2.00000
74 -6.5302 2.00000
75 -6.3808 2.00000
76 -6.3383 2.00000
77 -6.2650 2.00000
78 -6.2347 2.00000
79 -6.1936 2.00000
80 -6.0676 2.00000
81 -5.9791 2.00000
82 -5.8463 2.00000
83 -5.7978 2.00000
84 -5.6167 2.00000
85 -5.5818 2.00000
86 -5.5386 2.00000
87 -5.5175 2.00000
88 -5.5018 2.00000
89 -5.4783 2.00000
90 -5.4690 2.00000
91 -5.4557 2.00000
92 -5.3592 2.00000
93 -5.2465 2.00000
94 -5.1817 2.00000
95 -5.1377 2.00000
96 -5.0819 2.00000
97 -4.9699 2.00000
98 -4.9231 2.00000
99 -4.8830 2.00000
100 -4.8801 2.00000
101 -4.7855 2.00000
102 -4.7595 2.00000
103 -4.7063 2.00000
104 -4.6874 2.00000
105 -4.6482 2.00000
106 -4.6068 2.00000
107 -4.5759 2.00000
108 -4.5431 2.00000
109 -4.4756 2.00000
110 -4.4377 2.00000
111 -4.4201 2.00000
112 -4.3389 2.00000
113 -4.3136 2.00000
114 -4.2320 2.00000
115 -4.1385 2.00000
116 -4.1223 2.00000
117 -4.0736 2.00000
118 -4.0056 2.00000
119 -3.9411 2.00000
120 -3.9085 2.00000
121 -3.7734 2.00000
122 -3.7522 2.00000
123 -3.7148 2.00000
124 -3.6783 2.00000
125 -3.6295 2.00000
126 -3.5453 2.00000
127 -3.5335 2.00000
128 -3.5184 2.00000
129 -3.5089 2.00000
130 -3.4959 2.00000
131 -3.4124 2.00000
132 -3.3479 2.00000
133 -3.2773 2.00000
134 -3.2222 2.00000
135 -3.2129 2.00000
136 -3.0593 2.00000
137 -3.0312 2.00000
138 -2.9441 2.00000
139 -2.9061 2.00000
140 -2.8266 2.00000
141 -2.7722 2.00000
142 -2.7654 2.00000
143 -2.6991 2.00000
144 -2.6367 2.00000
145 -2.3532 2.00000
146 -2.3059 2.00000
147 -2.2928 2.00000
148 -2.2423 2.00000
149 -2.1325 2.00000
150 -2.0901 2.00000
151 -2.0761 2.00000
152 -2.0534 2.00000
153 -1.9792 2.00000
154 -1.9454 2.00000
155 -1.7888 2.00000
156 -1.7678 2.00000
157 -1.7239 2.00000
158 -1.6671 2.00001
159 -1.6209 2.00004
160 -1.3472 2.02184
161 -1.3317 2.02720
162 -1.0028 1.29497
163 -0.9956 1.23677
164 -0.9062 0.50863
165 0.2641 -0.00000
166 0.3192 -0.00000
167 0.8681 -0.00000
168 0.8778 -0.00000
169 0.8940 -0.00000
170 0.9029 -0.00000
171 0.9651 -0.00000
172 0.9893 -0.00000
173 1.0054 -0.00000
174 1.0175 -0.00000
175 1.0273 -0.00000
176 1.0524 -0.00000
177 1.0765 -0.00000
178 1.1292 -0.00000
179 1.4023 -0.00000
180 1.4482 -0.00000
181 1.5870 -0.00000
182 1.6186 -0.00000
183 1.6666 -0.00000
184 1.7407 -0.00000
185 1.7719 -0.00000
186 1.8091 -0.00000
187 1.8399 -0.00000
188 1.9162 -0.00000
189 2.0006 -0.00000
190 2.0284 -0.00000
191 2.2753 -0.00000
192 2.3827 -0.00000
193 2.4081 -0.00000
194 2.4255 -0.00000
195 2.4791 -0.00000
196 2.4952 -0.00000
197 2.5352 -0.00000
198 2.6346 -0.00000
199 2.7864 -0.00000
200 2.8743 -0.00000
201 2.9669 -0.00000
202 2.9956 -0.00000
203 3.0637 -0.00000
204 3.0923 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6355 2.00000
2 -24.1299 2.00000
3 -23.9861 2.00000
4 -23.2728 2.00000
5 -22.8841 2.00000
6 -22.0052 2.00000
7 -21.6330 2.00000
8 -21.6271 2.00000
9 -21.6254 2.00000
10 -21.6243 2.00000
11 -21.5344 2.00000
12 -21.5118 2.00000
13 -20.9386 2.00000
14 -20.9371 2.00000
15 -20.9286 2.00000
16 -20.9235 2.00000
17 -20.6805 2.00000
18 -20.6753 2.00000
19 -20.6253 2.00000
20 -20.5248 2.00000
21 -20.3240 2.00000
22 -20.0693 2.00000
23 -14.8043 2.00000
24 -11.6978 2.00000
25 -11.6878 2.00000
26 -11.6639 2.00000
27 -11.6532 2.00000
28 -11.1099 2.00000
29 -11.1059 2.00000
30 -11.0727 2.00000
31 -11.0485 2.00000
32 -10.5528 2.00000
33 -10.5350 2.00000
34 -10.4878 2.00000
35 -10.4538 2.00000
36 -10.0366 2.00000
37 -9.9984 2.00000
38 -9.9471 2.00000
39 -9.9411 2.00000
40 -9.9366 2.00000
41 -9.9194 2.00000
42 -9.9110 2.00000
43 -9.8774 2.00000
44 -9.5521 2.00000
45 -9.5308 2.00000
46 -9.5068 2.00000
47 -9.4995 2.00000
48 -9.4513 2.00000
49 -9.3821 2.00000
50 -9.2689 2.00000
51 -9.1486 2.00000
52 -8.4062 2.00000
53 -8.3268 2.00000
54 -8.3091 2.00000
55 -8.3069 2.00000
56 -8.2956 2.00000
57 -8.2706 2.00000
58 -8.1985 2.00000
59 -7.9766 2.00000
60 -7.3971 2.00000
61 -7.2116 2.00000
62 -7.1308 2.00000
63 -7.0869 2.00000
64 -7.0241 2.00000
65 -6.9535 2.00000
66 -6.9369 2.00000
67 -6.8938 2.00000
68 -6.8388 2.00000
69 -6.8060 2.00000
70 -6.6285 2.00000
71 -6.5814 2.00000
72 -6.5348 2.00000
73 -6.5068 2.00000
74 -6.4219 2.00000
75 -6.2343 2.00000
76 -6.1256 2.00000
77 -6.0799 2.00000
78 -6.0575 2.00000
79 -5.8998 2.00000
80 -5.8584 2.00000
81 -5.8148 2.00000
82 -5.6415 2.00000
83 -5.6251 2.00000
84 -5.6018 2.00000
85 -5.5991 2.00000
86 -5.4590 2.00000
87 -5.4038 2.00000
88 -5.3595 2.00000
89 -5.3078 2.00000
90 -5.2741 2.00000
91 -5.2628 2.00000
92 -5.2152 2.00000
93 -5.2066 2.00000
94 -5.1869 2.00000
95 -5.1633 2.00000
96 -5.1504 2.00000
97 -5.0877 2.00000
98 -4.9953 2.00000
99 -4.9252 2.00000
100 -4.8892 2.00000
101 -4.8460 2.00000
102 -4.8369 2.00000
103 -4.6461 2.00000
104 -4.5534 2.00000
105 -4.5232 2.00000
106 -4.4549 2.00000
107 -4.4223 2.00000
108 -4.4198 2.00000
109 -4.4166 2.00000
110 -4.4027 2.00000
111 -4.3321 2.00000
112 -4.3179 2.00000
113 -4.2665 2.00000
114 -4.2431 2.00000
115 -4.1873 2.00000
116 -4.1564 2.00000
117 -4.1325 2.00000
118 -4.1219 2.00000
119 -4.1068 2.00000
120 -4.0871 2.00000
121 -4.0502 2.00000
122 -4.0331 2.00000
123 -4.0224 2.00000
124 -3.9442 2.00000
125 -3.9279 2.00000
126 -3.8617 2.00000
127 -3.8498 2.00000
128 -3.8280 2.00000
129 -3.7805 2.00000
130 -3.7294 2.00000
131 -3.6594 2.00000
132 -3.6375 2.00000
133 -3.5597 2.00000
134 -3.4745 2.00000
135 -3.3685 2.00000
136 -3.3138 2.00000
137 -3.2564 2.00000
138 -3.1992 2.00000
139 -3.1412 2.00000
140 -3.0355 2.00000
141 -3.0174 2.00000
142 -2.9711 2.00000
143 -2.9579 2.00000
144 -2.8877 2.00000
145 -2.5758 2.00000
146 -2.5428 2.00000
147 -2.5245 2.00000
148 -2.5118 2.00000
149 -2.4686 2.00000
150 -2.4421 2.00000
151 -2.3693 2.00000
152 -2.3465 2.00000
153 -2.0342 2.00000
154 -2.0120 2.00000
155 -1.9826 2.00000
156 -1.9485 2.00000
157 -1.9060 2.00000
158 -1.8997 2.00000
159 -1.8745 2.00000
160 -1.8031 2.00000
161 -1.7546 2.00000
162 -1.7105 2.00000
163 -1.6307 2.00003
164 -1.0002 1.27433
165 1.0394 -0.00000
166 1.0489 -0.00000
167 1.0621 -0.00000
168 1.0667 -0.00000
169 1.1614 -0.00000
170 1.1786 -0.00000
171 1.1815 -0.00000
172 1.1945 -0.00000
173 1.2275 -0.00000
174 1.2680 -0.00000
175 1.2991 -0.00000
176 1.3097 -0.00000
177 1.6340 -0.00000
178 1.6656 -0.00000
179 1.6941 -0.00000
180 1.7035 -0.00000
181 2.0479 -0.00000
182 2.0518 -0.00000
183 2.0839 -0.00000
184 2.0949 -0.00000
185 2.5523 -0.00000
186 2.5807 -0.00000
187 2.6031 -0.00000
188 2.6286 -0.00000
189 2.6703 -0.00000
190 2.7045 -0.00000
191 2.8110 -0.00000
192 2.8961 -0.00000
193 3.0469 -0.00000
194 3.0523 -0.00000
195 3.0739 -0.00000
196 3.0780 -0.00000
197 3.2113 -0.00000
198 3.2341 -0.00000
199 3.2571 -0.00000
200 3.3043 -0.00000
201 3.6389 -0.00000
202 3.6790 -0.00000
203 3.7069 -0.00000
204 3.7251 -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
19.205 26.799 0.002 0.001 0.000 0.003 0.002 0.000
26.799 37.401 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.014 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.014
0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000
0.002 0.003 -0.001 8.014 -0.000 -0.001 14.954 -0.000
0.000 0.000 -0.000 -0.000 8.014 -0.000 -0.000 14.954
total augmentation occupancy for first ion, spin component: 1
5.519 -2.057 -0.008 0.019 -0.004 0.006 -0.005 0.002
-2.057 0.880 -0.013 -0.027 0.003 0.001 0.005 -0.001
-0.008 -0.013 2.979 0.007 0.005 -0.665 0.003 -0.002
0.019 -0.027 0.007 2.892 0.006 0.003 -0.648 -0.002
-0.004 0.003 0.005 0.006 2.854 -0.002 -0.002 -0.633
0.006 0.001 -0.665 0.003 -0.002 0.157 -0.002 0.000
-0.005 0.005 0.003 -0.648 -0.002 -0.002 0.153 0.000
0.002 -0.001 -0.002 -0.002 -0.633 0.000 0.000 0.149
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30239.42056-36024.40096 29847.77537 63.54977 41.13191 1.97159
Hartree 34650.20893-29648.81532 33749.96992 16.32721 58.31415 14.78142
E(xc) -1328.12527 -1329.74135 -1327.47177 0.29928 -0.20618 -0.25444
Local -69147.95050 61407.34371-67819.74832 -77.30876 -108.26666 -24.52797
n-local 888.43106 908.19626 908.37267 -1.14445 0.42130 4.19834
augment -22.28242 -20.91761 -24.07742 -0.30776 0.48586 0.82230
Kinetic 4567.91026 4544.56086 4503.01224 -2.39896 8.26925 2.20043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8307451 -19.2177478 -17.6106509 -0.9836637 0.1496278 -0.8083346
in kB -5.9651265 -14.6392577 -13.4150400 -0.7493129 0.1139800 -0.6157547
external PRESSURE = -11.3398080 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
-----------------------------------------------------------------------------------------------
-.255E+00 0.146E+03 0.301E+01 0.234E+00 -.147E+03 -.347E+01 0.230E-01 0.619E+00 0.458E+00 -.152E-05 0.282E-03 0.720E-04
-.130E-01 0.891E+02 -.233E+01 -.291E-01 -.893E+02 0.201E+01 0.421E-01 0.225E+00 0.319E+00 0.106E-04 0.676E-04 -.770E-04
-.119E+00 0.147E+03 -.176E+01 0.930E-01 -.147E+03 0.228E+01 0.237E-01 0.490E+00 -.527E+00 -.827E-06 0.287E-03 -.670E-04
0.428E+00 0.936E+02 -.279E+00 -.449E+00 -.932E+02 0.252E+00 0.384E-02 -.401E+00 0.217E-01 0.255E-05 0.108E-03 -.671E-04
0.982E+01 -.302E+02 0.671E+02 -.851E+01 0.313E+02 -.675E+02 -.134E+01 -.105E+01 0.355E+00 0.141E-03 -.150E-02 -.428E-03
0.123E+02 -.342E+02 -.307E+02 -.125E+02 0.331E+02 0.323E+02 0.167E+00 0.106E+01 -.152E+01 0.579E-06 -.138E-02 0.703E-04
-.148E+00 0.336E+02 0.210E+01 0.172E+00 -.328E+02 -.291E+01 -.293E-01 -.782E+00 0.808E+00 0.198E-04 -.291E-03 0.240E-04
-.282E+01 0.214E+03 0.515E+02 0.283E+01 -.213E+03 -.530E+02 -.329E-02 -.105E+01 0.144E+01 0.287E-05 0.824E-03 -.284E-03
0.203E+01 0.348E+02 0.962E+00 -.196E+01 -.339E+02 -.461E-01 -.710E-01 -.949E+00 -.937E+00 0.610E-05 -.227E-03 0.755E-04
-.271E+01 0.216E+03 -.502E+02 0.273E+01 -.215E+03 0.516E+02 -.177E-01 -.130E+01 -.144E+01 0.873E-05 0.683E-03 -.936E-04
0.395E+01 -.391E+03 0.193E+02 -.527E-03 0.392E+03 -.177E+02 -.396E+01 -.107E+01 -.155E+01 -.211E-02 -.345E-02 -.310E-02
-.368E+00 0.147E+03 0.231E+01 0.338E+00 -.147E+03 -.267E+01 0.289E-01 0.150E+00 0.359E+00 0.454E-05 0.366E-03 -.916E-06
-.489E+00 0.922E+02 0.141E+01 0.437E+00 -.917E+02 -.136E+01 0.505E-01 -.520E+00 -.569E-01 0.608E-05 0.636E-04 0.837E-04
-.154E+00 0.144E+03 -.454E+01 0.137E+00 -.144E+03 0.469E+01 0.110E-01 0.436E+00 -.154E+00 0.180E-05 0.356E-03 -.719E-05
0.195E+00 0.842E+02 0.234E+01 -.221E+00 -.846E+02 -.181E+01 0.290E-01 0.422E+00 -.517E+00 -.432E-05 0.348E-04 0.637E-04
-.248E+01 -.334E+02 0.394E+02 0.249E+01 0.326E+02 -.402E+02 0.143E-01 0.776E+00 0.801E+00 0.985E-04 -.134E-02 0.753E-04
0.880E+01 -.663E+01 -.348E+02 -.854E+01 0.919E+01 0.356E+02 -.243E+00 -.249E+01 -.931E+00 -.156E-03 -.170E-02 0.518E-03
0.121E+01 0.337E+02 -.364E-01 -.101E+01 -.328E+02 -.498E+00 -.188E+00 -.952E+00 0.535E+00 0.487E-04 -.453E-03 -.187E-03
-.289E+01 0.217E+03 0.508E+02 0.291E+01 -.215E+03 -.523E+02 -.163E-01 -.134E+01 0.147E+01 -.205E-06 0.710E-03 0.980E-04
0.173E+01 0.274E+02 -.608E+01 -.178E+01 -.268E+02 0.621E+01 0.537E-01 -.585E+00 -.119E+00 -.349E-04 -.532E-03 0.102E-03
-.293E+01 0.214E+03 -.524E+02 0.294E+01 -.213E+03 0.540E+02 -.157E-01 -.102E+01 -.161E+01 0.854E-05 0.846E-03 0.284E-03
-.169E+00 0.146E+03 0.310E+01 0.154E+00 -.147E+03 -.356E+01 0.216E-01 0.568E+00 0.463E+00 0.355E-05 0.280E-03 0.704E-04
0.572E-01 0.898E+02 -.212E+01 -.251E-01 -.900E+02 0.184E+01 -.253E-01 0.178E+00 0.253E+00 -.903E-05 0.691E-04 -.813E-04
-.434E+00 0.146E+03 -.181E+01 0.394E+00 -.147E+03 0.232E+01 0.483E-01 0.509E+00 -.512E+00 0.165E-05 0.281E-03 -.718E-04
-.253E+00 0.932E+02 0.281E+00 0.303E+00 -.927E+02 -.255E+00 -.265E-01 -.490E+00 -.423E-01 -.184E-05 0.945E-04 -.715E-04
-.633E+01 0.132E+02 0.653E+02 0.629E+01 -.111E+02 -.654E+02 0.724E-01 -.213E+01 0.884E-01 -.149E-03 -.174E-02 -.615E-03
-.104E+02 -.385E+02 -.354E+02 0.996E+01 0.376E+02 0.368E+02 0.402E+00 0.972E+00 -.135E+01 0.168E-04 -.161E-02 -.280E-04
-.102E+00 0.366E+02 0.115E+01 0.283E-01 -.356E+02 -.221E+01 0.923E-01 -.108E+01 0.107E+01 -.231E-04 -.290E-03 0.378E-04
-.282E+01 0.214E+03 0.514E+02 0.280E+01 -.213E+03 -.529E+02 0.174E-01 -.107E+01 0.148E+01 0.762E-05 0.827E-03 -.288E-03
-.108E+01 0.318E+02 -.162E+01 0.122E+01 -.312E+02 0.233E+01 -.143E+00 -.567E+00 -.696E+00 0.662E-06 -.276E-03 0.674E-04
-.280E+01 0.215E+03 -.503E+02 0.281E+01 -.214E+03 0.518E+02 0.707E-03 -.125E+01 -.144E+01 0.160E-05 0.672E-03 -.964E-04
-.196E+00 0.147E+03 0.249E+01 0.167E+00 -.147E+03 -.281E+01 0.342E-01 0.152E+00 0.336E+00 -.118E-05 0.362E-03 -.108E-05
0.549E+00 0.922E+02 0.140E+01 -.480E+00 -.917E+02 -.133E+01 -.592E-01 -.422E+00 -.768E-01 -.400E-05 0.539E-04 0.806E-04
-.296E+00 0.145E+03 -.394E+01 0.274E+00 -.145E+03 0.420E+01 0.323E-01 0.371E+00 -.248E+00 -.274E-05 0.354E-03 -.627E-06
-.217E+00 0.866E+02 0.203E+01 0.246E+00 -.870E+02 -.154E+01 -.184E-01 0.355E+00 -.478E+00 0.295E-05 0.132E-04 0.681E-04
0.895E+01 -.251E+02 0.374E+02 -.919E+01 0.242E+02 -.381E+02 0.240E+00 0.912E+00 0.737E+00 -.965E-04 -.146E-02 0.175E-03
-.103E+02 0.486E+01 -.491E+02 0.102E+02 -.396E+01 0.506E+02 0.159E+00 -.886E+00 -.152E+01 0.166E-03 -.176E-02 0.517E-03
0.513E-01 0.375E+02 -.118E+01 -.653E-01 -.366E+02 0.581E+00 0.190E-01 -.886E+00 0.586E+00 -.407E-04 -.511E-03 -.225E-03
-.294E+01 0.217E+03 0.509E+02 0.295E+01 -.216E+03 -.524E+02 -.269E-02 -.135E+01 0.146E+01 0.142E-04 0.717E-03 0.843E-04
-.229E+01 0.323E+02 -.317E+01 0.221E+01 -.317E+02 0.337E+01 0.107E+00 -.579E+00 -.198E+00 0.293E-04 -.590E-03 0.879E-04
-.290E+01 0.215E+03 -.522E+02 0.290E+01 -.214E+03 0.538E+02 0.799E-02 -.108E+01 -.154E+01 0.207E-05 0.848E-03 0.289E-03
0.109E+02 -.378E+03 -.348E+02 -.141E+02 0.380E+03 0.319E+02 0.314E+01 -.253E+01 0.294E+01 0.270E-02 -.329E-02 0.267E-02
0.812E+01 -.161E+03 -.273E+01 -.114E+02 0.162E+03 0.243E+02 0.318E+01 -.677E+00 -.216E+02 -.932E-03 -.588E-02 -.180E-02
0.327E+01 -.442E+03 0.117E+01 0.186E+02 0.463E+03 0.499E+01 -.219E+02 -.214E+02 -.616E+01 0.341E-04 -.339E-02 0.236E-03
0.258E+02 0.629E+03 0.498E+02 -.496E+02 -.650E+03 -.562E+02 0.237E+02 0.210E+02 0.641E+01 0.450E-04 0.177E-02 -.405E-03
0.262E+02 0.631E+03 -.497E+02 -.501E+02 -.652E+03 0.562E+02 0.239E+02 0.210E+02 -.651E+01 0.217E-04 0.891E-03 -.204E-03
-.449E+01 -.428E+03 0.872E+01 0.265E+02 0.450E+03 -.149E+02 -.220E+02 -.216E+02 0.619E+01 -.414E-04 -.333E-02 0.217E-03
0.204E+02 -.401E+03 -.139E+03 -.200E+02 0.418E+03 0.159E+03 -.451E+00 -.172E+02 -.206E+02 -.110E-02 -.453E-02 0.113E-02
0.264E+02 0.630E+03 0.508E+02 -.503E+02 -.651E+03 -.572E+02 0.239E+02 0.209E+02 0.636E+01 0.390E-04 0.903E-03 0.255E-03
0.260E+02 0.623E+03 -.503E+02 -.499E+02 -.643E+03 0.560E+02 0.238E+02 0.202E+02 -.573E+01 0.474E-04 0.182E-02 0.346E-03
0.332E+02 -.284E+03 0.179E+02 -.519E+02 0.280E+03 0.937E+01 0.188E+02 0.422E+01 -.273E+02 0.310E-03 -.397E-02 -.727E-03
-.481E+02 -.440E+03 -.543E+01 0.703E+02 0.461E+03 0.106E+02 -.222E+02 -.210E+02 -.520E+01 0.157E-03 -.358E-02 0.146E-04
0.260E+02 0.630E+03 0.500E+02 -.496E+02 -.651E+03 -.564E+02 0.236E+02 0.212E+02 0.641E+01 0.117E-04 0.180E-02 -.409E-03
0.261E+02 0.629E+03 -.497E+02 -.499E+02 -.650E+03 0.562E+02 0.238E+02 0.210E+02 -.647E+01 -.605E-05 0.863E-03 -.207E-03
-.420E+02 -.452E+03 0.109E+02 0.631E+02 0.474E+03 -.172E+02 -.212E+02 -.220E+02 0.637E+01 0.228E-03 -.324E-02 -.447E-04
-.168E+02 -.220E+03 -.226E+02 0.160E+02 0.219E+03 0.497E+01 0.814E+00 0.609E+00 0.176E+02 0.129E-02 -.596E-02 0.152E-02
0.262E+02 0.630E+03 0.509E+02 -.501E+02 -.651E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 0.127E-05 0.931E-03 0.255E-03
0.262E+02 0.626E+03 -.506E+02 -.499E+02 -.646E+03 0.565E+02 0.238E+02 0.206E+02 -.593E+01 0.116E-04 0.179E-02 0.346E-03
0.401E+02 -.874E+02 0.308E+02 -.452E+02 0.884E+02 -.352E+02 0.511E+01 -.103E+01 0.438E+01 0.390E-04 -.548E-03 0.422E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.800E+00 -.468E+01 0.428E-04 0.298E-03 0.619E-05
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.875E+00 0.470E+01 0.471E-04 0.131E-03 -.406E-04
0.403E+02 -.864E+02 -.276E+02 -.454E+02 0.875E+02 0.319E+02 0.500E+01 -.112E+01 -.430E+01 0.381E-04 -.553E-03 -.232E-04
0.851E+01 -.965E+02 0.160E+02 -.830E+01 0.100E+03 -.219E+02 -.134E+00 -.386E+01 0.576E+01 -.345E-03 -.780E-03 0.148E-03
-.417E+02 0.111E+03 -.309E+02 0.470E+02 -.112E+03 0.356E+02 -.530E+01 0.893E+00 -.470E+01 0.520E-04 0.135E-03 0.597E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.917E+00 0.463E+01 0.550E-04 0.294E-03 -.228E-04
-.207E+02 -.128E+03 0.279E+02 0.249E+02 0.135E+03 -.285E+02 -.424E+01 -.656E+01 0.648E+00 -.106E-03 -.790E-03 -.945E-04
0.390E+02 -.851E+02 0.296E+02 -.443E+02 0.862E+02 -.339E+02 0.527E+01 -.105E+01 0.428E+01 0.177E-04 -.566E-03 0.185E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.872E+00 -.468E+01 0.511E-04 0.289E-03 0.119E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.874E+00 0.470E+01 0.417E-04 0.132E-03 -.425E-04
0.321E+02 -.862E+02 -.306E+02 -.369E+02 0.873E+02 0.349E+02 0.481E+01 -.103E+01 -.429E+01 0.857E-04 -.552E-03 -.427E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.470E+01 0.680E-04 0.129E-03 0.712E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.872E+00 0.465E+01 0.514E-04 0.294E-03 -.271E-04
0.735E+01 -.519E+02 -.282E+01 -.763E+01 0.452E+02 0.259E+01 0.270E+00 0.692E+01 0.204E+00 -.684E-04 0.108E-02 0.587E-04
0.317E+02 -.596E+03 -.614E+02 -.376E+02 0.610E+03 0.620E+02 0.592E+01 -.138E+02 -.586E+00 -.295E-04 -.798E-03 -.633E-03
-.210E+03 -.823E+03 -.466E+02 0.254E+03 0.839E+03 0.371E+02 -.442E+02 -.155E+02 0.955E+01 0.382E-02 -.224E-02 0.145E-02
0.125E+03 -.868E+03 0.334E+03 -.143E+03 0.886E+03 -.371E+03 0.183E+02 -.182E+02 0.367E+02 -.159E-02 -.245E-02 -.241E-02
0.376E+02 -.803E+03 -.320E+03 -.468E+02 0.816E+03 0.365E+03 0.922E+01 -.131E+02 -.444E+02 0.135E-02 -.284E-02 0.383E-02
0.189E+03 -.747E+03 -.288E+02 -.211E+03 0.757E+03 0.347E+02 0.217E+02 -.973E+01 -.591E+01 -.440E-02 -.407E-02 -.185E-02
0.885E+01 -.809E+03 -.212E+02 -.737E+01 0.855E+03 0.224E+02 -.150E+01 -.468E+02 -.122E+01 -.178E-03 0.396E-02 0.276E-03
-.236E+03 -.702E+03 0.230E+03 0.269E+03 0.705E+03 -.245E+03 -.327E+02 -.288E+01 0.152E+02 0.131E-02 -.495E-02 -.494E-02
-----------------------------------------------------------------------------------------------
-.748E+02 0.725E+02 0.352E+02 0.568E-13 -.341E-12 -.853E-13 0.748E+02 -.724E+02 -.352E+02 0.115E-02 -.507E-01 -.381E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51148 7.79748 0.67928 0.001145 0.010042 0.002227
6.51474 9.75661 4.81776 -0.000538 0.004158 -0.000059
0.76372 7.79034 2.08961 -0.002854 0.008891 0.000109
0.76668 9.71475 3.44958 -0.017212 -0.004410 -0.005802
6.60284 13.73567 4.76098 -0.037093 -0.009684 -0.012508
0.80555 13.62506 3.30204 0.050439 -0.000610 0.009124
6.51063 11.62102 0.71118 -0.005353 0.004981 -0.006215
6.48208 5.82169 4.79342 0.000266 -0.003275 -0.004314
0.76759 11.61616 2.09211 -0.001098 -0.012561 -0.022298
0.73344 5.80273 3.40001 -0.000951 0.005046 0.000055
2.71327 16.70493 5.60641 -0.015836 -0.069214 0.045172
6.51438 7.80329 6.12513 -0.001568 0.002362 -0.004375
6.51546 9.73587 10.16822 -0.002435 0.006110 0.000233
0.76728 7.83979 7.52551 -0.007000 -0.007662 -0.003352
0.77263 9.83336 8.80163 0.002547 -0.007548 0.013508
6.52814 13.62061 10.30869 0.020200 0.020068 -0.017702
0.79269 13.76816 8.89688 0.014049 0.067257 -0.050507
6.52291 11.75888 6.07795 0.004499 -0.016065 -0.000186
6.48354 5.80470 10.21521 -0.000005 0.006555 0.000534
0.77666 11.82653 7.48574 -0.003779 0.007274 0.014003
0.73823 5.83620 8.83115 -0.002616 0.001210 0.002518
2.67832 7.79605 0.67982 0.006218 0.003839 0.004337
2.68264 9.76193 4.81553 0.006337 -0.008959 -0.024813
4.59425 7.80165 2.08862 0.007862 0.007176 -0.003574
4.59950 9.72585 3.45198 0.022141 0.000835 -0.017092
2.71475 13.71153 4.71821 0.027710 -0.045617 -0.022470
4.67158 13.70331 3.35967 -0.050100 0.028023 0.025610
2.70736 11.61522 0.74122 0.017918 -0.020316 0.008767
2.64839 5.82201 4.79138 0.003392 -0.011062 -0.008109
4.62423 11.66109 2.13898 -0.003262 0.012149 0.016749
4.56558 5.81296 3.40158 0.004782 0.009646 -0.004069
2.67614 7.80644 6.11706 0.004729 -0.026953 0.015396
2.68623 9.73967 10.18078 0.009253 0.003248 -0.007915
4.59202 7.81860 7.51597 0.010301 0.002952 0.005696
4.59738 9.79788 8.80234 0.009733 -0.008637 0.007399
2.70854 13.59860 10.33677 -0.006635 0.012408 0.007960
4.59807 13.71833 8.88010 0.000327 0.017002 -0.013150
2.69243 11.75903 6.07669 0.004415 0.018702 -0.008342
2.65328 5.80394 10.21703 0.002970 -0.002836 -0.003773
4.60469 11.78030 7.48974 0.018743 0.008122 0.002849
4.56713 5.82323 8.82804 0.003832 0.003332 0.001793
4.49812 16.79277 8.08698 -0.034278 0.006274 -0.004798
2.61953 15.00213 5.68165 -0.060583 -0.037873 -0.016291
0.86366 14.93339 2.25781 -0.010024 0.001312 0.004065
2.56611 4.51794 5.85800 0.000404 0.000498 0.006403
0.64861 4.49299 2.34034 0.004796 0.002376 0.001136
2.78887 14.92186 0.51156 -0.001924 0.010151 0.014052
0.85341 15.30938 8.43970 -0.026183 -0.126637 0.092171
2.56600 4.49983 0.44546 0.001888 -0.004125 0.001858
0.65106 4.55532 7.73745 0.003390 0.004799 -0.001771
6.70828 14.95703 5.83933 0.013924 0.022005 0.014251
4.73178 14.97067 2.26915 -0.000968 -0.001718 0.004728
6.39628 4.51816 5.86069 0.002644 -0.000402 0.001981
4.48300 4.50488 2.33935 0.003176 0.004072 0.001761
6.59889 14.94465 0.48488 0.002302 0.009046 -0.002414
4.53482 15.12578 8.07428 0.049694 0.035361 -0.016369
6.39782 4.49965 0.44290 0.005028 0.001231 -0.001904
4.48221 4.53550 7.74228 0.002674 0.003782 -0.000972
0.09193 15.04786 1.61460 -0.001027 0.012601 -0.013680
7.15589 4.43726 6.51378 0.000087 -0.002962 -0.000772
1.40721 4.40232 1.68874 0.000190 0.000200 0.002508
2.01767 15.04999 1.15719 -0.009258 0.002972 0.005370
0.87701 15.84023 7.58671 0.082111 0.066309 -0.124305
7.15657 4.40630 1.09401 -0.001101 -0.001417 -0.001444
1.41403 4.45725 7.09028 0.000437 0.004145 0.000295
7.25544 15.77260 5.72770 -0.008176 -0.013279 0.051589
3.94381 15.08600 1.64775 0.010594 -0.004906 -0.014944
3.32624 4.42729 6.50845 0.000998 0.006802 0.001148
5.24154 4.41412 1.68747 -0.001969 -0.002643 0.003294
5.83621 15.06331 1.14799 0.013805 -0.006983 0.003335
3.32489 4.41004 1.09695 -0.000244 -0.002697 -0.000083
5.24326 4.44413 7.09186 0.000775 -0.000830 0.003617
3.31625 19.10262 7.11458 -0.014968 0.165635 -0.032014
3.36469 17.44135 7.02677 0.002262 0.106691 -0.067138
5.99123 17.26561 7.77818 -0.058557 -0.014291 0.021206
2.03121 17.32058 4.27195 0.058109 0.047103 0.073324
4.19935 17.18487 9.61009 -0.000376 0.012260 -0.041496
1.07087 16.73139 6.33230 0.036256 -0.046488 0.051687
3.34976 20.08197 7.14373 -0.017506 -0.135421 0.028800
4.25014 16.70607 4.89189 -0.143876 -0.138934 0.008407
-----------------------------------------------------------------------------------
total drift: 0.045059 -0.013639 0.058706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9953330608 eV
energy without entropy= -445.9155067087 energy(sigma->0) = -445.96872428
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.174 1.799
6 0.714 0.918 0.153 1.786
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.888 0.452 1.936
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.057 1.704
15 0.723 0.917 0.060 1.700
16 0.719 0.903 0.153 1.775
17 0.708 0.906 0.185 1.799
18 0.727 0.919 0.056 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 0.930 0.062 1.715
24 0.725 0.923 0.057 1.704
25 0.723 0.933 0.062 1.719
26 0.706 0.924 0.185 1.815
27 0.715 0.902 0.152 1.769
28 0.727 0.940 0.059 1.726
29 0.707 0.914 0.148 1.769
30 0.728 0.930 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.710
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.907 0.155 1.780
37 0.707 0.904 0.177 1.788
38 0.727 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.629 0.949 0.479 2.058
43 1.244 2.953 0.006 4.203
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.953 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.007 2.077 0.006 3.091
75 1.475 3.747 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.228
78 1.471 3.739 0.003 5.213
79 1.471 3.741 0.007 5.219
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 777.938
User time (sec): 776.191
System time (sec): 1.748
Elapsed time (sec): 778.035
Maximum memory used (kb): 1591548.
Average memory used (kb): N/A
Minor page faults: 180041
Major page faults: 0
Voluntary context switches: 8058