./iterations/neb0_image02_iter46_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 18:31:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.337 0.656 0.526- 76 1.60 78 1.62 43 1.62 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.100 0.541 0.823- 48 1.65 36 2.35 16 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.62 74 1.68
43 0.359 0.592 0.519- 11 1.62 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.122 0.598 0.748- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.622 0.738- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.455 0.724 0.640- 74 1.05
74 0.460 0.683 0.639- 73 1.05 42 1.68 11 1.68
75 0.802 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.60
77 0.561 0.681 0.877- 42 1.60
78 0.131 0.669 0.543- 11 1.62
79 0.439 0.792 0.656- 80 1.64
80 0.573 0.782 0.541- 79 1.64
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)
0.848223900 0.306919470 0.063211200
0.848529240 0.385142020 0.444848060
0.098079340 0.306868180 0.193033880
0.098311180 0.383137980 0.317845870
0.854643760 0.540997150 0.435681270
0.103196570 0.537374090 0.308225330
0.849957470 0.458539760 0.064711170
0.844676610 0.229110550 0.442055600
0.099521300 0.458434260 0.193105780
0.094616890 0.228394390 0.314131240
0.336793840 0.656196890 0.525617710
0.848477150 0.307533080 0.564456640
0.849130020 0.383446060 0.939088910
0.098551920 0.307865770 0.693522840
0.099325530 0.385993200 0.812159630
0.850124820 0.537284920 0.948581490
0.100167080 0.541456630 0.822854660
0.850079810 0.464043170 0.562877580
0.844739460 0.228339060 0.942650240
0.098855270 0.464884490 0.693269980
0.094801440 0.229152260 0.814981610
0.348054210 0.306897550 0.063242900
0.348483520 0.385155500 0.444693230
0.598121910 0.306845150 0.192872870
0.598727960 0.383066560 0.317760040
0.355004480 0.538930200 0.432516170
0.606141050 0.537652560 0.307956500
0.349665720 0.458197140 0.066051280
0.344727880 0.228988620 0.441976420
0.600549420 0.458569550 0.193239700
0.594699130 0.228437490 0.314061960
0.348383270 0.307472020 0.564269770
0.349051710 0.383448260 0.939454000
0.598380110 0.307730580 0.693427920
0.598971580 0.385648060 0.812245870
0.347759320 0.536581270 0.950777840
0.596861980 0.538795770 0.825016760
0.348984140 0.463654550 0.563585530
0.344717860 0.228315000 0.942740440
0.599631310 0.463898430 0.692151700
0.594714460 0.229112440 0.814950850
0.600325010 0.657702430 0.742765550
0.358622710 0.592450740 0.519316360
0.111520550 0.589705200 0.212397470
0.333835250 0.177740280 0.541308620
0.083581010 0.176714640 0.216014660
0.361952420 0.588707210 0.046361380
0.121645020 0.597748020 0.747761750
0.333673750 0.176711970 0.041046200
0.083857170 0.178227590 0.714757660
0.848155880 0.594824160 0.522115470
0.613822200 0.589550430 0.211279300
0.833698890 0.177940840 0.541572250
0.583784020 0.176755640 0.215968170
0.861589450 0.589523810 0.044448790
0.593859820 0.593624280 0.743596620
0.833810180 0.176760150 0.041007280
0.583743420 0.178137850 0.714894810
0.011813780 0.593141500 0.151979990
0.932973050 0.174689290 0.601757860
0.182580450 0.173279870 0.155825960
0.262064300 0.593358750 0.106009070
0.023110620 0.621893550 0.737943960
0.932738670 0.173365700 0.101287460
0.183215140 0.174832690 0.654686900
0.941932010 0.621167870 0.519450400
0.512861720 0.593309110 0.151898370
0.433017220 0.174460060 0.601542880
0.682723980 0.173340530 0.155731610
0.761970120 0.593665810 0.104881750
0.432643940 0.173305220 0.101269720
0.683078890 0.174815750 0.654777770
0.454703700 0.723838620 0.640446020
0.459958310 0.682587030 0.638558780
0.801912780 0.673893700 0.721387950
0.375558340 0.680375630 0.391696840
0.560787780 0.680797700 0.877118350
0.131291940 0.669209610 0.543155880
0.438560410 0.792201140 0.655807210
0.572635080 0.781569890 0.540521830
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)
0.84822390 0.30691947 0.06321120
0.84852924 0.38514202 0.44484806
0.09807934 0.30686818 0.19303388
0.09831118 0.38313798 0.31784587
0.85464376 0.54099715 0.43568127
0.10319657 0.53737409 0.30822533
0.84995747 0.45853976 0.06471117
0.84467661 0.22911055 0.44205560
0.09952130 0.45843426 0.19310578
0.09461689 0.22839439 0.31413124
0.33679384 0.65619689 0.52561771
0.84847715 0.30753308 0.56445664
0.84913002 0.38344606 0.93908891
0.09855192 0.30786577 0.69352284
0.09932553 0.38599320 0.81215963
0.85012482 0.53728492 0.94858149
0.10016708 0.54145663 0.82285466
0.85007981 0.46404317 0.56287758
0.84473946 0.22833906 0.94265024
0.09885527 0.46488449 0.69326998
0.09480144 0.22915226 0.81498161
0.34805421 0.30689755 0.06324290
0.34848352 0.38515550 0.44469323
0.59812191 0.30684515 0.19287287
0.59872796 0.38306656 0.31776004
0.35500448 0.53893020 0.43251617
0.60614105 0.53765256 0.30795650
0.34966572 0.45819714 0.06605128
0.34472788 0.22898862 0.44197642
0.60054942 0.45856955 0.19323970
0.59469913 0.22843749 0.31406196
0.34838327 0.30747202 0.56426977
0.34905171 0.38344826 0.93945400
0.59838011 0.30773058 0.69342792
0.59897158 0.38564806 0.81224587
0.34775932 0.53658127 0.95077784
0.59686198 0.53879577 0.82501676
0.34898414 0.46365455 0.56358553
0.34471786 0.22831500 0.94274044
0.59963131 0.46389843 0.69215170
0.59471446 0.22911244 0.81495085
0.60032501 0.65770243 0.74276555
0.35862271 0.59245074 0.51931636
0.11152055 0.58970520 0.21239747
0.33383525 0.17774028 0.54130862
0.08358101 0.17671464 0.21601466
0.36195242 0.58870721 0.04636138
0.12164502 0.59774802 0.74776175
0.33367375 0.17671197 0.04104620
0.08385717 0.17822759 0.71475766
0.84815588 0.59482416 0.52211547
0.61382220 0.58955043 0.21127930
0.83369889 0.17794084 0.54157225
0.58378402 0.17675564 0.21596817
0.86158945 0.58952381 0.04444879
0.59385982 0.59362428 0.74359662
0.83381018 0.17676015 0.04100728
0.58374342 0.17813785 0.71489481
0.01181378 0.59314150 0.15197999
0.93297305 0.17468929 0.60175786
0.18258045 0.17327987 0.15582596
0.26206430 0.59335875 0.10600907
0.02311062 0.62189355 0.73794396
0.93273867 0.17336570 0.10128746
0.18321514 0.17483269 0.65468690
0.94193201 0.62116787 0.51945040
0.51286172 0.59330911 0.15189837
0.43301722 0.17446006 0.60154288
0.68272398 0.17334053 0.15573161
0.76197012 0.59366581 0.10488175
0.43264394 0.17330522 0.10126972
0.68307889 0.17481575 0.65477777
0.45470370 0.72383862 0.64044602
0.45995831 0.68258703 0.63855878
0.80191278 0.67389370 0.72138795
0.37555834 0.68037563 0.39169684
0.56078778 0.68079770 0.87711835
0.13129194 0.66920961 0.54315588
0.43856041 0.79220114 0.65580721
0.57263508 0.78156989 0.54052183
position of ions in cartesian coordinates (Angst):
6.50002457 7.77310388 0.68503621
6.50236442 9.75418383 4.82093409
0.75159179 7.77180490 2.09195835
0.75336840 9.70342911 3.44457833
6.54922060 13.70140202 4.72159120
0.79080564 13.60964368 3.34031804
6.51330909 11.61306967 0.70129177
6.47284133 5.80249961 4.79067147
0.76264167 11.61039776 2.09273755
0.72505869 5.78436200 3.40432192
2.58088488 16.61897368 5.69625578
6.50196525 7.78864429 6.11716337
6.50696826 9.71123160 10.17715068
0.75521322 7.79707006 7.51588733
0.76114147 9.77574098 8.80158507
6.51459151 13.60738534 10.28002424
0.76759035 13.71303890 8.91748989
6.51424659 11.75245013 6.10005068
6.47332296 5.78296070 10.21574574
0.75753782 11.77375757 7.51314702
0.72647291 5.80355597 8.83216760
2.66717422 7.77254873 0.68537975
2.67046406 9.75452522 4.81925615
4.58346801 7.77122164 2.09021344
4.58811223 9.70162031 3.44364817
2.72043483 13.64905403 4.68729019
4.64491948 13.61669627 3.33740466
2.67952338 11.60439241 0.71581489
2.64168422 5.79941159 4.78981338
4.60207026 11.61382414 2.09418887
4.55723890 5.78545356 3.40357112
2.66969584 7.78709787 6.11513821
2.67481816 9.71128732 10.18110726
4.58544662 7.79364622 7.51485866
4.58997911 9.76699990 8.80251968
2.66491445 13.58956456 10.30382665
4.57381304 13.64564943 8.94092113
2.67430036 11.74260786 6.10772292
2.64160743 5.78235135 10.21672326
4.59503469 11.74878442 7.50102793
4.55735638 5.80254748 8.83183425
4.60035058 16.65710328 8.04954338
2.74816169 15.00452593 5.62796642
0.85459313 14.93499184 2.30180661
2.55821290 4.50148588 5.86630226
0.64048964 4.47551032 2.34100703
2.77367759 14.90971654 0.50243033
0.93217795 15.13868590 8.10368850
2.55697531 4.47544269 0.44482834
0.64260588 4.51382759 7.74601460
6.49950332 15.06463564 5.65830110
4.70378090 14.93107210 2.28968871
6.38871796 4.50656530 5.86915928
4.47359532 4.47654869 2.34050321
6.60244611 14.93039792 0.48170309
4.55080719 15.03424724 8.05854991
6.38957079 4.47666291 0.44440656
4.47328420 4.51155482 7.74750093
0.09053018 15.02202026 1.64704667
7.14946578 4.42421590 6.52140639
1.39913225 4.38852064 1.68872644
2.00822494 15.02752237 1.14884785
0.17709899 15.75020043 7.99729056
7.14766970 4.39069439 1.09767854
1.40399594 4.42784767 7.09501215
7.21811919 15.73182171 5.62941904
3.93011065 15.02626518 1.64616213
3.31825426 4.41841037 6.51907659
5.23178213 4.39005693 1.68770395
5.83905323 15.03529904 1.13663079
3.31539378 4.38916266 1.09748629
5.23450184 4.42741865 7.09599694
3.48443992 18.33208166 6.94068003
3.52470653 17.28733564 6.92022752
6.14513782 17.06716662 7.81786878
2.87794112 17.23132928 4.24492050
4.29737284 17.24201871 9.50555961
1.00610327 16.94853642 5.88632149
3.36073228 20.06344451 7.10715324
4.38815988 19.79419535 5.85777561
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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 2345
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097374E+04 (-0.1159987E+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 = 22059.81013057
-Hartree energ DENC = -36242.13483255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81381352
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02717068
eigenvalues EBANDS = -530.22957556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.37405955 eV
energy without entropy = 2097.34688887 energy(sigma->0) = 2097.36500265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238263E+04 (-0.2151612E+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 = 22059.81013057
-Hartree energ DENC = -36242.13483255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81381352
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00399764
eigenvalues EBANDS = -2768.46965051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.88918844 eV
energy without entropy = -140.89318608 energy(sigma->0) = -140.89052099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3210515E+03 (-0.3173606E+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 = 22059.81013057
-Hartree energ DENC = -36242.13483255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81381352
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00260101
eigenvalues EBANDS = -3089.51974273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.94067729 eV
energy without entropy = -461.94327830 energy(sigma->0) = -461.94154429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1361568E+02 (-0.1339531E+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 = 22059.81013057
-Hartree energ DENC = -36242.13483255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81381352
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02609107
eigenvalues EBANDS = -3103.10673049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.55635713 eV
energy without entropy = -475.53026606 energy(sigma->0) = -475.54766011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5128229E+00 (-0.5124462E+00)
number of electron 325.9999691 magnetization
augmentation part 12.3531397 magnetization
Broyden mixing:
rms(total) = 0.43433E+01 rms(broyden)= 0.43402E+01
rms(prec ) = 0.45488E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36242.13483255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81381352
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02777843
eigenvalues EBANDS = -3103.61786599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.06917999 eV
energy without entropy = -476.04140156 energy(sigma->0) = -476.05992051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1915641E+02 (-0.1961347E+02)
number of electron 325.9999715 magnetization
augmentation part 7.8832705 magnetization
Broyden mixing:
rms(total) = 0.41034E+01 rms(broyden)= 0.41015E+01
rms(prec ) = 0.45023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36628.84982201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14239277
PAW double counting = 19969.16111421 -19300.78917910
entropy T*S EENTRO = 0.01937619
eigenvalues EBANDS = -2718.28866159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.91277475 eV
energy without entropy = -456.93215094 energy(sigma->0) = -456.91923348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4751177E+01 (-0.4229817E+01)
number of electron 325.9999728 magnetization
augmentation part 9.6057117 magnetization
Broyden mixing:
rms(total) = 0.21924E+01 rms(broyden)= 0.21899E+01
rms(prec ) = 0.23338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
1.1634 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36667.54874462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55384947
PAW double counting = 23608.96055384 -22938.54449672
entropy T*S EENTRO = -0.02206413
eigenvalues EBANDS = -2675.25270082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.16159821 eV
energy without entropy = -452.13953408 energy(sigma->0) = -452.15424350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6841396E+01 (-0.9782966E+00)
number of electron 325.9999733 magnetization
augmentation part 9.3377288 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
0.3789 0.9504 1.6435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36712.55322675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41131982
PAW double counting = 29136.40421351 -28466.92079032
entropy T*S EENTRO = -0.07178741
eigenvalues EBANDS = -2627.28193534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32020171 eV
energy without entropy = -445.24841430 energy(sigma->0) = -445.29627258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.7171890E-01 (-0.8067826E+00)
number of electron 325.9999747 magnetization
augmentation part 8.9593482 magnetization
Broyden mixing:
rms(total) = 0.88503E+00 rms(broyden)= 0.87905E+00
rms(prec ) = 0.91650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
1.6477 0.3977 0.9488 0.6767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36741.17912330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.78947989
PAW double counting = 33476.70611469 -32807.76373703
entropy T*S EENTRO = 0.00323741
eigenvalues EBANDS = -2602.49645925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24848282 eV
energy without entropy = -445.25172022 energy(sigma->0) = -445.24956195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7332566E+00 (-0.8028151E-01)
number of electron 325.9999740 magnetization
augmentation part 8.9625218 magnetization
Broyden mixing:
rms(total) = 0.63381E+00 rms(broyden)= 0.63310E+00
rms(prec ) = 0.66732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
1.9985 1.9985 0.9940 0.3880 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36749.92933586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.41932333
PAW double counting = 34025.57569326 -33356.39584922
entropy T*S EENTRO = 0.02017329
eigenvalues EBANDS = -2593.89723580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51522622 eV
energy without entropy = -444.53539952 energy(sigma->0) = -444.52195065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2421969E+01 (-0.2838591E+01)
number of electron 325.9999726 magnetization
augmentation part 9.7587201 magnetization
Broyden mixing:
rms(total) = 0.14191E+01 rms(broyden)= 0.14091E+01
rms(prec ) = 0.15507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
2.2109 1.0947 1.0947 0.3729 0.5513 0.5513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36770.94870208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09777329
PAW double counting = 34448.28378721 -33778.46395233
entropy T*S EENTRO = -0.00683509
eigenvalues EBANDS = -2576.59127058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.93719480 eV
energy without entropy = -446.93035971 energy(sigma->0) = -446.93491644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2721083E+01 (-0.9870133E-01)
number of electron 325.9999735 magnetization
augmentation part 9.3311952 magnetization
Broyden mixing:
rms(total) = 0.36228E+00 rms(broyden)= 0.35652E+00
rms(prec ) = 0.39834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
2.3452 1.0395 1.0395 0.3796 0.7817 0.6073 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36768.46091848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06871572
PAW double counting = 35087.08393171 -34417.62188475
entropy T*S EENTRO = -0.05840464
eigenvalues EBANDS = -2576.91955640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21611206 eV
energy without entropy = -444.15770743 energy(sigma->0) = -444.19664385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1354422E+00 (-0.7973288E-01)
number of electron 325.9999741 magnetization
augmentation part 9.0269391 magnetization
Broyden mixing:
rms(total) = 0.31033E+00 rms(broyden)= 0.30110E+00
rms(prec ) = 0.32762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
2.3479 1.8234 0.8344 0.8344 0.6675 0.3830 0.5452 0.5452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36770.43989211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38786457
PAW double counting = 35297.08330991 -34627.70501045
entropy T*S EENTRO = -0.01372836
eigenvalues EBANDS = -2575.35610264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35155431 eV
energy without entropy = -444.33782595 energy(sigma->0) = -444.34697819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1078380E-01 (-0.8302367E-01)
number of electron 325.9999738 magnetization
augmentation part 9.2028773 magnetization
Broyden mixing:
rms(total) = 0.14555E+00 rms(broyden)= 0.14304E+00
rms(prec ) = 0.16019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
2.2862 2.2862 0.9325 0.9325 0.7181 0.5043 0.5043 0.3867 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36772.30338410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32116284
PAW double counting = 35145.60426457 -34476.09244155
entropy T*S EENTRO = -0.03508899
eigenvalues EBANDS = -2573.54885567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36233811 eV
energy without entropy = -444.32724912 energy(sigma->0) = -444.35064178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4631733E-02 (-0.1492036E-02)
number of electron 325.9999738 magnetization
augmentation part 9.1915079 magnetization
Broyden mixing:
rms(total) = 0.95200E-01 rms(broyden)= 0.95195E-01
rms(prec ) = 0.10614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
2.6093 2.6093 1.1836 0.9700 0.9700 0.5026 0.5026 0.3853 0.6467 0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36771.67388745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28970290
PAW double counting = 35019.55479075 -34349.98700371
entropy T*S EENTRO = -0.02662319
eigenvalues EBANDS = -2574.20669044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35770638 eV
energy without entropy = -444.33108319 energy(sigma->0) = -444.34883198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1935283E-02 (-0.4999519E-03)
number of electron 325.9999739 magnetization
augmentation part 9.1572765 magnetization
Broyden mixing:
rms(total) = 0.20122E-01 rms(broyden)= 0.18397E-01
rms(prec ) = 0.21293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.6338 2.6338 1.4940 1.0607 0.9334 0.9334 0.5007 0.5007 0.3854 0.6484
0.5726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36772.82573076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39360240
PAW double counting = 34974.44879109 -34304.87497592
entropy T*S EENTRO = -0.01832776
eigenvalues EBANDS = -2573.17113492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35577110 eV
energy without entropy = -444.33744333 energy(sigma->0) = -444.34966184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5951868E-02 (-0.3431294E-03)
number of electron 325.9999739 magnetization
augmentation part 9.1363277 magnetization
Broyden mixing:
rms(total) = 0.24012E-01 rms(broyden)= 0.23462E-01
rms(prec ) = 0.25851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
2.7063 2.7063 1.5266 1.0036 0.9255 0.9255 0.5037 0.5037 0.5800 0.5800
0.3856 0.4574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36773.30943113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42915622
PAW double counting = 34970.62627987 -34301.06442837
entropy T*S EENTRO = -0.01989400
eigenvalues EBANDS = -2572.71541033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36172296 eV
energy without entropy = -444.34182896 energy(sigma->0) = -444.35509163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1549668E-02 (-0.5501427E-04)
number of electron 325.9999739 magnetization
augmentation part 9.1332742 magnetization
Broyden mixing:
rms(total) = 0.31327E-01 rms(broyden)= 0.31272E-01
rms(prec ) = 0.34323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
2.7818 2.6635 1.6831 1.0259 1.0259 0.9224 0.9224 0.9450 0.5012 0.5012
0.6781 0.3854 0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36773.36356769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42829350
PAW double counting = 34952.21606312 -34282.64994111
entropy T*S EENTRO = -0.02076650
eigenvalues EBANDS = -2572.66535874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36327263 eV
energy without entropy = -444.34250614 energy(sigma->0) = -444.35635047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6273241E-03 (-0.1444365E-04)
number of electron 325.9999739 magnetization
augmentation part 9.1355354 magnetization
Broyden mixing:
rms(total) = 0.26314E-01 rms(broyden)= 0.26313E-01
rms(prec ) = 0.28829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
2.9041 2.5093 2.5093 1.2087 1.2087 0.9772 0.9772 0.9674 0.5021 0.5021
0.3854 0.7976 0.7080 0.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36773.66993338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43172140
PAW double counting = 34939.90063512 -34270.33351752
entropy T*S EENTRO = -0.02049742
eigenvalues EBANDS = -2572.36431293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36389996 eV
energy without entropy = -444.34340253 energy(sigma->0) = -444.35706748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2461921E-02 (-0.9620054E-04)
number of electron 325.9999739 magnetization
augmentation part 9.1497267 magnetization
Broyden mixing:
rms(total) = 0.66868E-02 rms(broyden)= 0.60897E-02
rms(prec ) = 0.71127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
3.7673 2.6284 2.2634 1.2074 1.2074 1.1604 1.1604 0.9255 0.9255 0.5019
0.5019 0.3854 0.7394 0.7394 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36774.18233769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42302209
PAW double counting = 34921.36666933 -34251.79264365
entropy T*S EENTRO = -0.01851717
eigenvalues EBANDS = -2571.85455957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36636188 eV
energy without entropy = -444.34784470 energy(sigma->0) = -444.36018949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1419648E-02 (-0.4426486E-04)
number of electron 325.9999739 magnetization
augmentation part 9.1551859 magnetization
Broyden mixing:
rms(total) = 0.13982E-01 rms(broyden)= 0.13927E-01
rms(prec ) = 0.15282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
3.6383 2.3766 2.3766 1.2844 1.2844 1.1686 1.1686 0.9339 0.9339 0.3854
0.5019 0.5019 0.5629 0.6911 0.7575 0.7575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36774.42890047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41936176
PAW double counting = 34918.35302636 -34248.77740951
entropy T*S EENTRO = -0.01836734
eigenvalues EBANDS = -2571.60749712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36778153 eV
energy without entropy = -444.34941419 energy(sigma->0) = -444.36165908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7604267E-04 (-0.4517080E-05)
number of electron 325.9999739 magnetization
augmentation part 9.1535451 magnetization
Broyden mixing:
rms(total) = 0.10383E-01 rms(broyden)= 0.10383E-01
rms(prec ) = 0.11400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
3.6725 2.4354 2.4354 1.2459 1.2459 1.1895 1.1895 0.8092 0.8092 0.9166
0.9166 0.3854 0.5019 0.5019 0.5631 0.7224 0.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36774.52181924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42402645
PAW double counting = 34925.34068042 -34255.76683647
entropy T*S EENTRO = -0.01841438
eigenvalues EBANDS = -2571.51734704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36770548 eV
energy without entropy = -444.34929110 energy(sigma->0) = -444.36156736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2269138E-03 (-0.3154148E-05)
number of electron 325.9999739 magnetization
augmentation part 9.1516196 magnetization
Broyden mixing:
rms(total) = 0.69311E-02 rms(broyden)= 0.69241E-02
rms(prec ) = 0.76226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
4.1606 2.6054 2.6054 1.3981 1.3981 1.2995 1.1498 1.1498 1.0261 1.0261
0.3854 0.5019 0.5019 0.8444 0.8444 0.7800 0.7096 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36774.64878198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42865501
PAW double counting = 34933.23202456 -34263.66000360
entropy T*S EENTRO = -0.01849166
eigenvalues EBANDS = -2571.39333951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36793240 eV
energy without entropy = -444.34944074 energy(sigma->0) = -444.36176851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5412893E-03 (-0.6360702E-05)
number of electron 325.9999739 magnetization
augmentation part 9.1486700 magnetization
Broyden mixing:
rms(total) = 0.15931E-02 rms(broyden)= 0.14799E-02
rms(prec ) = 0.16276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
5.5167 2.8908 2.3834 2.3834 1.2767 1.2767 1.1908 1.1908 0.9015 0.9015
0.8860 0.8860 0.3854 0.5019 0.5019 0.8099 0.8099 0.7049 0.5631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36774.89875622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43378198
PAW double counting = 34943.94764328 -34274.37839040
entropy T*S EENTRO = -0.01868830
eigenvalues EBANDS = -2571.14606881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36847369 eV
energy without entropy = -444.34978539 energy(sigma->0) = -444.36224425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2267944E-03 (-0.3785101E-05)
number of electron 325.9999739 magnetization
augmentation part 9.1474253 magnetization
Broyden mixing:
rms(total) = 0.12101E-02 rms(broyden)= 0.11866E-02
rms(prec ) = 0.12830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
5.5926 3.1029 2.4782 2.1607 1.2674 1.2674 1.1864 1.1864 1.0479 1.0479
0.3854 0.5019 0.5019 0.9013 0.9013 0.8141 0.8141 0.6948 0.5630 0.5932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36775.03580822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43635854
PAW double counting = 34948.04305224 -34278.47540795
entropy T*S EENTRO = -0.01873995
eigenvalues EBANDS = -2571.01015991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36870048 eV
energy without entropy = -444.34996053 energy(sigma->0) = -444.36245383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3863245E-04 (-0.5280277E-06)
number of electron 325.9999739 magnetization
augmentation part 9.1471804 magnetization
Broyden mixing:
rms(total) = 0.13257E-02 rms(broyden)= 0.13218E-02
rms(prec ) = 0.14356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
5.9068 3.2553 2.3724 2.3724 1.3322 1.3322 1.2660 1.2660 1.1405 1.1405
0.3854 0.5019 0.5019 0.8296 0.8296 0.9595 0.9595 0.5630 0.7932 0.7932
0.7072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36775.04099127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43631107
PAW double counting = 34947.11427170 -34277.54693837
entropy T*S EENTRO = -0.01877148
eigenvalues EBANDS = -2571.00462553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36873911 eV
energy without entropy = -444.34996763 energy(sigma->0) = -444.36248195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3725085E-04 (-0.3400683E-06)
number of electron 325.9999739 magnetization
augmentation part 9.1471069 magnetization
Broyden mixing:
rms(total) = 0.13496E-02 rms(broyden)= 0.13487E-02
rms(prec ) = 0.14693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
6.9020 3.2569 2.3211 2.3211 1.4804 1.4804 1.3389 1.3389 1.1344 1.1344
0.3854 0.5019 0.5019 0.9357 0.9357 0.9158 0.9158 0.8977 0.8977 0.5631
0.7151 0.7151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36775.04504131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43569345
PAW double counting = 34944.40714171 -34274.83990003
entropy T*S EENTRO = -0.01879593
eigenvalues EBANDS = -2570.99987904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36877636 eV
energy without entropy = -444.34998044 energy(sigma->0) = -444.36251105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2257533E-04 (-0.4405038E-06)
number of electron 325.9999739 magnetization
augmentation part 9.1475970 magnetization
Broyden mixing:
rms(total) = 0.55265E-03 rms(broyden)= 0.54890E-03
rms(prec ) = 0.59044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
6.9290 3.2095 2.3194 2.3194 1.5839 1.5839 1.2049 1.2049 1.2503 1.2503
0.9368 0.9368 0.3854 0.5019 0.5019 0.8689 0.8689 0.8693 0.8693 0.5630
0.6748 0.6748 0.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36775.04075134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43443218
PAW double counting = 34942.64348218 -34273.07573767
entropy T*S EENTRO = -0.01876252
eigenvalues EBANDS = -2571.00346655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36879894 eV
energy without entropy = -444.35003642 energy(sigma->0) = -444.36254477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3039921E-05 (-0.1050192E-06)
number of electron 325.9999739 magnetization
augmentation part 9.1475970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22059.81013057
-Hartree energ DENC = -36775.03921543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43421766
PAW double counting = 34942.44026219 -34272.87227301
entropy T*S EENTRO = -0.01875428
eigenvalues EBANDS = -2571.00504389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36880198 eV
energy without entropy = -444.35004770 energy(sigma->0) = -444.36255055
--------------------------------------------------------------------------------------------------------
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 -89.6016 2 -89.6437 3 -89.6012 4 -89.6112 5 -89.7383
6 -89.7489 7 -89.4700 8 -89.9447 9 -89.4709 10 -89.9383
11 -90.5348 12 -89.5717 13 -89.6141 14 -89.5784 15 -89.6604
16 -89.7327 17 -89.7395 18 -89.5853 19 -89.9351 20 -89.5958
21 -89.9455 22 -89.5988 23 -89.6511 24 -89.6006 25 -89.6141
26 -89.8701 27 -89.7209 28 -89.4484 29 -89.9466 30 -89.4666
31 -89.9363 32 -89.5746 33 -89.6151 34 -89.5758 35 -89.6559
36 -89.6779 37 -89.8482 38 -89.6079 39 -89.9342 40 -89.6122
41 -89.9433 42 -90.4525 43 -76.6031 44 -76.5975 45 -76.7391
46 -76.7443 47 -76.5301 48 -76.4039 49 -76.7428 50 -76.7426
51 -76.3223 52 -76.5499 53 -76.7365 54 -76.7412 55 -76.5653
56 -76.5714 57 -76.7427 58 -76.7370 59 -39.8084 60 -40.0464
61 -40.0792 62 -39.7605 63 -40.3001 64 -40.0756 65 -40.0494
66 -40.1733 67 -39.7286 68 -40.0507 69 -40.0771 70 -39.7386
71 -40.0775 72 -40.0449 73 -38.5190 74 -68.3713 75 -80.7814
76 -80.4965 77 -80.5208 78 -81.0179 79 -79.8915 80 -79.6684
E-fermi : -0.5700 XC(G=0): -5.5555 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2752 2.00000
2 -25.1084 2.00000
3 -24.5472 2.00000
4 -24.5199 2.00000
5 -24.0412 2.00000
6 -21.4796 2.00000
7 -21.4365 2.00000
8 -21.3703 2.00000
9 -20.9488 2.00000
10 -20.9479 2.00000
11 -20.9440 2.00000
12 -20.9425 2.00000
13 -20.9102 2.00000
14 -20.8001 2.00000
15 -20.7717 2.00000
16 -20.7669 2.00000
17 -20.6909 2.00000
18 -20.6360 2.00000
19 -20.5876 2.00000
20 -20.5082 2.00000
21 -20.4469 2.00000
22 -20.2277 2.00000
23 -16.4403 2.00000
24 -12.1202 2.00000
25 -11.4577 2.00000
26 -11.1317 2.00000
27 -11.0463 2.00000
28 -10.7548 2.00000
29 -10.7361 2.00000
30 -10.4996 2.00000
31 -10.4332 2.00000
32 -10.2412 2.00000
33 -10.2085 2.00000
34 -10.1006 2.00000
35 -10.0838 2.00000
36 -9.9946 2.00000
37 -9.9917 2.00000
38 -9.8572 2.00000
39 -9.8230 2.00000
40 -9.8040 2.00000
41 -9.5190 2.00000
42 -9.4806 2.00000
43 -9.4046 2.00000
44 -9.3923 2.00000
45 -9.2620 2.00000
46 -9.1640 2.00000
47 -9.0933 2.00000
48 -8.9225 2.00000
49 -8.8461 2.00000
50 -8.6961 2.00000
51 -8.6312 2.00000
52 -8.5009 2.00000
53 -8.4502 2.00000
54 -8.2583 2.00000
55 -8.1569 2.00000
56 -8.0238 2.00000
57 -7.9259 2.00000
58 -7.7774 2.00000
59 -7.6020 2.00000
60 -7.5647 2.00000
61 -7.4734 2.00000
62 -7.4426 2.00000
63 -7.3892 2.00000
64 -7.3645 2.00000
65 -7.0775 2.00000
66 -7.0267 2.00000
67 -6.9443 2.00000
68 -6.8902 2.00000
69 -6.8496 2.00000
70 -6.7943 2.00000
71 -6.7327 2.00000
72 -6.6817 2.00000
73 -6.6010 2.00000
74 -6.5946 2.00000
75 -6.5368 2.00000
76 -6.4662 2.00000
77 -6.4171 2.00000
78 -6.3448 2.00000
79 -6.1814 2.00000
80 -6.1068 2.00000
81 -6.0423 2.00000
82 -5.9171 2.00000
83 -5.8003 2.00000
84 -5.7221 2.00000
85 -5.6147 2.00000
86 -5.5601 2.00000
87 -5.5088 2.00000
88 -5.4960 2.00000
89 -5.4641 2.00000
90 -5.4259 2.00000
91 -5.3370 2.00000
92 -5.2265 2.00000
93 -5.2184 2.00000
94 -5.1251 2.00000
95 -5.0189 2.00000
96 -4.9217 2.00000
97 -4.8801 2.00000
98 -4.8173 2.00000
99 -4.7680 2.00000
100 -4.7659 2.00000
101 -4.7482 2.00000
102 -4.7163 2.00000
103 -4.5948 2.00000
104 -4.5726 2.00000
105 -4.5075 2.00000
106 -4.4827 2.00000
107 -4.4545 2.00000
108 -4.4279 2.00000
109 -4.4097 2.00000
110 -4.3960 2.00000
111 -4.3531 2.00000
112 -4.3301 2.00000
113 -4.2735 2.00000
114 -4.2216 2.00000
115 -4.2111 2.00000
116 -4.1925 2.00000
117 -4.1654 2.00000
118 -4.1222 2.00000
119 -4.0533 2.00000
120 -3.9838 2.00000
121 -3.9467 2.00000
122 -3.9255 2.00000
123 -3.8556 2.00000
124 -3.8516 2.00000
125 -3.7892 2.00000
126 -3.5553 2.00000
127 -3.5011 2.00000
128 -3.4804 2.00000
129 -3.4722 2.00000
130 -3.3980 2.00000
131 -3.3240 2.00000
132 -3.2892 2.00000
133 -3.2464 2.00000
134 -3.2247 2.00000
135 -3.2178 2.00000
136 -2.9517 2.00000
137 -2.9182 2.00000
138 -2.5720 2.00000
139 -2.4345 2.00000
140 -2.4086 2.00000
141 -2.3236 2.00000
142 -2.2759 2.00000
143 -2.2242 2.00000
144 -2.1181 2.00000
145 -2.0966 2.00000
146 -2.0831 2.00000
147 -2.0644 2.00000
148 -2.0543 2.00000
149 -2.0143 2.00000
150 -2.0044 2.00000
151 -1.9841 2.00000
152 -1.9288 2.00000
153 -1.8564 2.00000
154 -1.8515 2.00000
155 -1.7244 2.00000
156 -1.7076 2.00000
157 -1.5718 2.00000
158 -1.5425 2.00000
159 -1.4222 2.00000
160 -1.2117 2.00006
161 -1.0154 2.00718
162 -0.7515 2.02545
163 -0.4987 0.43727
164 -0.4308 0.08312
165 0.5465 -0.00000
166 0.8668 -0.00000
167 0.8731 -0.00000
168 0.9382 -0.00000
169 0.9409 -0.00000
170 0.9456 -0.00000
171 1.1138 -0.00000
172 1.1418 -0.00000
173 1.1706 -0.00000
174 1.2304 -0.00000
175 1.2800 -0.00000
176 1.4449 -0.00000
177 1.4590 -0.00000
178 1.6074 -0.00000
179 1.7590 -0.00000
180 1.8000 -0.00000
181 1.9252 -0.00000
182 1.9288 -0.00000
183 2.2994 -0.00000
184 2.3073 -0.00000
185 2.3862 -0.00000
186 2.4584 -0.00000
187 2.4634 -0.00000
188 2.5022 -0.00000
189 2.6274 -0.00000
190 2.6748 -0.00000
191 2.6909 -0.00000
192 2.7265 -0.00000
193 2.7476 -0.00000
194 2.7701 -0.00000
195 2.7780 -0.00000
196 3.0462 -0.00000
197 3.0514 -0.00000
198 3.1257 -0.00000
199 3.2058 -0.00000
200 3.3924 -0.00000
201 3.4124 -0.00000
202 3.4188 -0.00000
203 3.4362 -0.00000
204 3.4475 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2739 2.00000
2 -25.1084 2.00000
3 -24.5466 2.00000
4 -24.5195 2.00000
5 -24.0410 2.00000
6 -21.3225 2.00000
7 -21.3205 2.00000
8 -21.2896 2.00000
9 -21.2875 2.00000
10 -21.2070 2.00000
11 -21.1882 2.00000
12 -20.9090 2.00000
13 -20.7527 2.00000
14 -20.7130 2.00000
15 -20.6312 2.00000
16 -20.6288 2.00000
17 -20.6271 2.00000
18 -20.5885 2.00000
19 -20.5864 2.00000
20 -20.5852 2.00000
21 -20.4006 2.00000
22 -20.3702 2.00000
23 -16.4398 2.00000
24 -11.5984 2.00000
25 -11.5829 2.00000
26 -11.0103 2.00000
27 -10.9598 2.00000
28 -10.7996 2.00000
29 -10.7005 2.00000
30 -10.5970 2.00000
31 -10.5782 2.00000
32 -10.5556 2.00000
33 -10.4194 2.00000
34 -10.3579 2.00000
35 -10.2836 2.00000
36 -10.1402 2.00000
37 -10.0790 2.00000
38 -10.0477 2.00000
39 -10.0113 2.00000
40 -9.6086 2.00000
41 -9.5746 2.00000
42 -9.4476 2.00000
43 -9.3882 2.00000
44 -9.3245 2.00000
45 -9.2600 2.00000
46 -9.1579 2.00000
47 -9.1542 2.00000
48 -9.1325 2.00000
49 -9.0994 2.00000
50 -8.5823 2.00000
51 -8.4666 2.00000
52 -8.4245 2.00000
53 -8.2186 2.00000
54 -8.2132 2.00000
55 -8.1385 2.00000
56 -8.0651 2.00000
57 -7.9466 2.00000
58 -7.8342 2.00000
59 -7.6236 2.00000
60 -7.3481 2.00000
61 -7.3325 2.00000
62 -7.2875 2.00000
63 -7.2776 2.00000
64 -7.1903 2.00000
65 -7.1518 2.00000
66 -7.1133 2.00000
67 -6.9568 2.00000
68 -6.8786 2.00000
69 -6.8412 2.00000
70 -6.6406 2.00000
71 -6.5337 2.00000
72 -6.4511 2.00000
73 -6.4225 2.00000
74 -6.3906 2.00000
75 -6.3144 2.00000
76 -6.1574 2.00000
77 -5.9681 2.00000
78 -5.8444 2.00000
79 -5.8120 2.00000
80 -5.7732 2.00000
81 -5.7385 2.00000
82 -5.7221 2.00000
83 -5.6623 2.00000
84 -5.6341 2.00000
85 -5.5945 2.00000
86 -5.5222 2.00000
87 -5.4330 2.00000
88 -5.3949 2.00000
89 -5.2394 2.00000
90 -5.2280 2.00000
91 -5.2136 2.00000
92 -5.1904 2.00000
93 -5.1392 2.00000
94 -5.1234 2.00000
95 -5.0978 2.00000
96 -4.9786 2.00000
97 -4.9508 2.00000
98 -4.8891 2.00000
99 -4.8708 2.00000
100 -4.8376 2.00000
101 -4.7774 2.00000
102 -4.7565 2.00000
103 -4.7452 2.00000
104 -4.6995 2.00000
105 -4.6755 2.00000
106 -4.6575 2.00000
107 -4.5557 2.00000
108 -4.5154 2.00000
109 -4.4574 2.00000
110 -4.3865 2.00000
111 -4.3623 2.00000
112 -4.3367 2.00000
113 -4.3239 2.00000
114 -4.2670 2.00000
115 -4.2347 2.00000
116 -4.1996 2.00000
117 -4.1399 2.00000
118 -4.1046 2.00000
119 -4.0947 2.00000
120 -4.0388 2.00000
121 -4.0051 2.00000
122 -3.9649 2.00000
123 -3.8738 2.00000
124 -3.8378 2.00000
125 -3.7435 2.00000
126 -3.7149 2.00000
127 -3.6711 2.00000
128 -3.6566 2.00000
129 -3.5981 2.00000
130 -3.5925 2.00000
131 -3.4637 2.00000
132 -3.4177 2.00000
133 -3.2444 2.00000
134 -3.2112 2.00000
135 -3.1278 2.00000
136 -3.1041 2.00000
137 -3.0308 2.00000
138 -3.0246 2.00000
139 -2.8691 2.00000
140 -2.8494 2.00000
141 -2.8401 2.00000
142 -2.8001 2.00000
143 -2.6847 2.00000
144 -2.6439 2.00000
145 -2.5664 2.00000
146 -2.4840 2.00000
147 -2.4146 2.00000
148 -2.2731 2.00000
149 -2.0966 2.00000
150 -2.0920 2.00000
151 -2.0790 2.00000
152 -1.9900 2.00000
153 -1.9745 2.00000
154 -1.9429 2.00000
155 -1.9310 2.00000
156 -1.8041 2.00000
157 -1.7950 2.00000
158 -1.7095 2.00000
159 -1.6844 2.00000
160 -1.6238 2.00000
161 -1.6197 2.00000
162 -1.4795 2.00000
163 -1.4704 2.00000
164 -0.4985 0.43545
165 0.6051 -0.00000
166 0.6128 -0.00000
167 1.0809 -0.00000
168 1.0821 -0.00000
169 1.7732 -0.00000
170 1.7986 -0.00000
171 1.8407 -0.00000
172 1.8475 -0.00000
173 1.8675 -0.00000
174 1.8794 -0.00000
175 2.0254 -0.00000
176 2.0328 -0.00000
177 2.2236 -0.00000
178 2.2407 -0.00000
179 2.4207 -0.00000
180 2.4302 -0.00000
181 2.4957 -0.00000
182 2.5072 -0.00000
183 2.5993 -0.00000
184 2.6112 -0.00000
185 2.6155 -0.00000
186 2.6326 -0.00000
187 2.6419 -0.00000
188 2.6544 -0.00000
189 2.8337 -0.00000
190 2.8407 -0.00000
191 2.8675 -0.00000
192 2.8870 -0.00000
193 3.0456 -0.00000
194 3.0651 -0.00000
195 3.5679 -0.00000
196 3.5762 -0.00000
197 3.6484 -0.00000
198 3.6587 -0.00000
199 3.7232 -0.00000
200 3.7286 -0.00000
201 3.7417 -0.00000
202 3.7488 -0.00000
203 3.8532 -0.00000
204 3.8684 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2745 2.00000
2 -25.1078 2.00000
3 -24.5469 2.00000
4 -24.5197 2.00000
5 -24.0409 2.00000
6 -21.4627 2.00000
7 -21.4542 2.00000
8 -21.3698 2.00000
9 -20.9484 2.00000
10 -20.9474 2.00000
11 -20.9443 2.00000
12 -20.9427 2.00000
13 -20.9095 2.00000
14 -20.8001 2.00000
15 -20.7720 2.00000
16 -20.7708 2.00000
17 -20.6903 2.00000
18 -20.6345 2.00000
19 -20.5835 2.00000
20 -20.4864 2.00000
21 -20.4670 2.00000
22 -20.2289 2.00000
23 -16.4403 2.00000
24 -11.8696 2.00000
25 -11.8425 2.00000
26 -11.2449 2.00000
27 -11.2171 2.00000
28 -10.6503 2.00000
29 -10.5824 2.00000
30 -10.3224 2.00000
31 -10.2080 2.00000
32 -10.0968 2.00000
33 -10.0954 2.00000
34 -10.0341 2.00000
35 -9.9871 2.00000
36 -9.9360 2.00000
37 -9.9170 2.00000
38 -9.8903 2.00000
39 -9.8588 2.00000
40 -9.8331 2.00000
41 -9.8148 2.00000
42 -9.5365 2.00000
43 -9.4973 2.00000
44 -9.4269 2.00000
45 -9.4145 2.00000
46 -9.1513 2.00000
47 -9.1208 2.00000
48 -9.0574 2.00000
49 -9.0292 2.00000
50 -8.6958 2.00000
51 -8.5771 2.00000
52 -8.5444 2.00000
53 -8.5275 2.00000
54 -8.2135 2.00000
55 -8.0908 2.00000
56 -8.0324 2.00000
57 -8.0281 2.00000
58 -7.9688 2.00000
59 -7.7284 2.00000
60 -7.5091 2.00000
61 -7.4908 2.00000
62 -7.3958 2.00000
63 -7.2510 2.00000
64 -7.0696 2.00000
65 -7.0164 2.00000
66 -6.9687 2.00000
67 -6.8436 2.00000
68 -6.7928 2.00000
69 -6.7227 2.00000
70 -6.6533 2.00000
71 -6.6128 2.00000
72 -6.6051 2.00000
73 -6.5919 2.00000
74 -6.5713 2.00000
75 -6.5428 2.00000
76 -6.4344 2.00000
77 -6.4062 2.00000
78 -6.3772 2.00000
79 -6.2374 2.00000
80 -6.1540 2.00000
81 -6.0288 2.00000
82 -5.9247 2.00000
83 -5.8758 2.00000
84 -5.8143 2.00000
85 -5.7605 2.00000
86 -5.5244 2.00000
87 -5.5163 2.00000
88 -5.4939 2.00000
89 -5.4338 2.00000
90 -5.2785 2.00000
91 -5.2108 2.00000
92 -5.2014 2.00000
93 -5.1865 2.00000
94 -5.1807 2.00000
95 -5.1698 2.00000
96 -5.1513 2.00000
97 -5.0898 2.00000
98 -4.9709 2.00000
99 -4.9371 2.00000
100 -4.8943 2.00000
101 -4.8168 2.00000
102 -4.7670 2.00000
103 -4.6596 2.00000
104 -4.6113 2.00000
105 -4.5565 2.00000
106 -4.5517 2.00000
107 -4.5099 2.00000
108 -4.4880 2.00000
109 -4.4417 2.00000
110 -4.3800 2.00000
111 -4.3256 2.00000
112 -4.2886 2.00000
113 -4.2863 2.00000
114 -4.2712 2.00000
115 -4.2142 2.00000
116 -4.2021 2.00000
117 -4.1544 2.00000
118 -4.1082 2.00000
119 -4.0716 2.00000
120 -4.0635 2.00000
121 -4.0530 2.00000
122 -3.9497 2.00000
123 -3.7847 2.00000
124 -3.7371 2.00000
125 -3.4094 2.00000
126 -3.3863 2.00000
127 -3.3577 2.00000
128 -3.3404 2.00000
129 -3.2263 2.00000
130 -3.2126 2.00000
131 -3.1967 2.00000
132 -3.1885 2.00000
133 -3.1744 2.00000
134 -3.1368 2.00000
135 -2.9222 2.00000
136 -2.9111 2.00000
137 -2.7302 2.00000
138 -2.7061 2.00000
139 -2.6119 2.00000
140 -2.5664 2.00000
141 -2.5412 2.00000
142 -2.4751 2.00000
143 -2.4583 2.00000
144 -2.4256 2.00000
145 -2.4013 2.00000
146 -2.2750 2.00000
147 -2.0742 2.00000
148 -2.0419 2.00000
149 -2.0069 2.00000
150 -1.9718 2.00000
151 -1.9532 2.00000
152 -1.8449 2.00000
153 -1.8280 2.00000
154 -1.7412 2.00000
155 -1.7318 2.00000
156 -1.4308 2.00000
157 -1.4175 2.00000
158 -1.3595 2.00000
159 -1.3468 2.00000
160 -1.0132 2.00749
161 -1.0055 2.00865
162 -0.8674 2.05645
163 -0.8125 2.07087
164 -0.4981 0.43309
165 0.5847 -0.00000
166 0.6429 -0.00000
167 1.1933 -0.00000
168 1.2013 -0.00000
169 1.2227 -0.00000
170 1.2281 -0.00000
171 1.2903 -0.00000
172 1.3133 -0.00000
173 1.3206 -0.00000
174 1.3261 -0.00000
175 1.3547 -0.00000
176 1.3620 -0.00000
177 1.4092 -0.00000
178 1.4355 -0.00000
179 1.7366 -0.00000
180 1.7511 -0.00000
181 1.8780 -0.00000
182 1.9398 -0.00000
183 1.9790 -0.00000
184 2.0375 -0.00000
185 2.0735 -0.00000
186 2.1046 -0.00000
187 2.2182 -0.00000
188 2.2300 -0.00000
189 2.3305 -0.00000
190 2.3448 -0.00000
191 2.5933 -0.00000
192 2.6963 -0.00000
193 2.7067 -0.00000
194 2.7138 -0.00000
195 2.7455 -0.00000
196 2.7724 -0.00000
197 2.8386 -0.00000
198 2.8736 -0.00000
199 3.1246 -0.00000
200 3.2078 -0.00000
201 3.3205 -0.00000
202 3.3841 -0.00000
203 3.4002 -0.00000
204 3.4107 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2740 2.00000
2 -25.1088 2.00000
3 -24.5469 2.00000
4 -24.5194 2.00000
5 -24.0411 2.00000
6 -21.3094 2.00000
7 -21.3071 2.00000
8 -21.3042 2.00000
9 -21.3023 2.00000
10 -21.2072 2.00000
11 -21.1883 2.00000
12 -20.9094 2.00000
13 -20.7565 2.00000
14 -20.7153 2.00000
15 -20.6274 2.00000
16 -20.6152 2.00000
17 -20.6139 2.00000
18 -20.6009 2.00000
19 -20.5984 2.00000
20 -20.5814 2.00000
21 -20.4016 2.00000
22 -20.3711 2.00000
23 -16.4398 2.00000
24 -11.3656 2.00000
25 -11.3569 2.00000
26 -11.3460 2.00000
27 -11.3222 2.00000
28 -10.8570 2.00000
29 -10.8486 2.00000
30 -10.7736 2.00000
31 -10.7596 2.00000
32 -10.4163 2.00000
33 -10.3013 2.00000
34 -10.1977 2.00000
35 -10.1902 2.00000
36 -9.9367 2.00000
37 -9.7083 2.00000
38 -9.6300 2.00000
39 -9.6143 2.00000
40 -9.6032 2.00000
41 -9.6012 2.00000
42 -9.5773 2.00000
43 -9.5725 2.00000
44 -9.3473 2.00000
45 -9.3063 2.00000
46 -9.2046 2.00000
47 -9.1878 2.00000
48 -9.1622 2.00000
49 -9.1348 2.00000
50 -9.0529 2.00000
51 -9.0223 2.00000
52 -8.5818 2.00000
53 -8.1189 2.00000
54 -7.9933 2.00000
55 -7.9854 2.00000
56 -7.9794 2.00000
57 -7.9743 2.00000
58 -7.9394 2.00000
59 -7.7882 2.00000
60 -7.6850 2.00000
61 -7.4358 2.00000
62 -7.1534 2.00000
63 -7.0837 2.00000
64 -6.9473 2.00000
65 -6.8927 2.00000
66 -6.7933 2.00000
67 -6.7690 2.00000
68 -6.7589 2.00000
69 -6.6670 2.00000
70 -6.6078 2.00000
71 -6.5870 2.00000
72 -6.5617 2.00000
73 -6.5090 2.00000
74 -6.4269 2.00000
75 -6.3050 2.00000
76 -6.2544 2.00000
77 -6.2412 2.00000
78 -6.2017 2.00000
79 -5.9345 2.00000
80 -5.8447 2.00000
81 -5.8191 2.00000
82 -5.8050 2.00000
83 -5.7077 2.00000
84 -5.6157 2.00000
85 -5.5272 2.00000
86 -5.4890 2.00000
87 -5.4601 2.00000
88 -5.3256 2.00000
89 -5.2982 2.00000
90 -5.2874 2.00000
91 -5.2323 2.00000
92 -5.1613 2.00000
93 -5.0946 2.00000
94 -5.0766 2.00000
95 -4.9773 2.00000
96 -4.9537 2.00000
97 -4.9257 2.00000
98 -4.9143 2.00000
99 -4.8820 2.00000
100 -4.8676 2.00000
101 -4.8416 2.00000
102 -4.8132 2.00000
103 -4.7369 2.00000
104 -4.7262 2.00000
105 -4.6676 2.00000
106 -4.6383 2.00000
107 -4.6055 2.00000
108 -4.5419 2.00000
109 -4.4248 2.00000
110 -4.3363 2.00000
111 -4.2172 2.00000
112 -4.1448 2.00000
113 -4.1109 2.00000
114 -4.1022 2.00000
115 -4.0980 2.00000
116 -4.0806 2.00000
117 -4.0251 2.00000
118 -3.9981 2.00000
119 -3.9349 2.00000
120 -3.8791 2.00000
121 -3.8537 2.00000
122 -3.8387 2.00000
123 -3.8222 2.00000
124 -3.8111 2.00000
125 -3.7789 2.00000
126 -3.7545 2.00000
127 -3.7421 2.00000
128 -3.7229 2.00000
129 -3.6398 2.00000
130 -3.6285 2.00000
131 -3.5803 2.00000
132 -3.5318 2.00000
133 -3.4112 2.00000
134 -3.4070 2.00000
135 -3.3571 2.00000
136 -3.3008 2.00000
137 -3.0998 2.00000
138 -3.0529 2.00000
139 -3.0295 2.00000
140 -3.0184 2.00000
141 -2.7090 2.00000
142 -2.7038 2.00000
143 -2.6452 2.00000
144 -2.6392 2.00000
145 -2.5721 2.00000
146 -2.3154 2.00000
147 -2.2853 2.00000
148 -2.2735 2.00000
149 -2.2558 2.00000
150 -2.2101 2.00000
151 -2.1960 2.00000
152 -2.1903 2.00000
153 -2.1715 2.00000
154 -2.1479 2.00000
155 -2.0344 2.00000
156 -1.7046 2.00000
157 -1.6768 2.00000
158 -1.6142 2.00000
159 -1.5954 2.00000
160 -1.5157 2.00000
161 -1.4947 2.00000
162 -1.4769 2.00000
163 -1.4556 2.00000
164 -0.4984 0.43493
165 1.3838 -0.00000
166 1.3853 -0.00000
167 1.3973 -0.00000
168 1.4007 -0.00000
169 1.4648 -0.00000
170 1.4741 -0.00000
171 1.4954 -0.00000
172 1.5003 -0.00000
173 1.5591 -0.00000
174 1.5789 -0.00000
175 1.6166 -0.00000
176 1.6222 -0.00000
177 1.9981 -0.00000
178 2.0065 -0.00000
179 2.0236 -0.00000
180 2.0272 -0.00000
181 2.3667 -0.00000
182 2.3692 -0.00000
183 2.3817 -0.00000
184 2.3910 -0.00000
185 2.9004 -0.00000
186 2.9050 -0.00000
187 2.9372 -0.00000
188 2.9583 -0.00000
189 3.0086 -0.00000
190 3.0129 -0.00000
191 3.0662 -0.00000
192 3.1111 -0.00000
193 3.3667 -0.00000
194 3.3773 -0.00000
195 3.3799 -0.00000
196 3.3894 -0.00000
197 3.5402 -0.00000
198 3.5709 -0.00000
199 3.5831 -0.00000
200 3.6032 -0.00000
201 3.9921 -0.00000
202 4.0017 -0.00000
203 4.0243 -0.00000
204 4.0329 -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
19.165 26.742 0.001 0.001 0.000 0.003 0.002 0.000
26.742 37.321 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.291 -0.000 -0.000 8.002 -0.001 -0.000
0.001 0.002 -0.000 4.291 -0.000 -0.001 8.002 -0.000
0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.002
0.003 0.004 8.002 -0.001 -0.000 14.931 -0.001 -0.000
0.002 0.003 -0.001 8.002 -0.000 -0.001 14.932 -0.000
0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.932
total augmentation occupancy for first ion, spin component: 1
5.538 -2.067 -0.003 0.022 -0.002 0.004 -0.005 0.001
-2.067 0.885 -0.015 -0.028 0.002 0.001 0.006 -0.001
-0.003 -0.015 2.982 0.005 0.008 -0.667 0.003 -0.003
0.022 -0.028 0.005 2.897 0.006 0.003 -0.649 -0.002
-0.002 0.002 0.008 0.006 2.874 -0.003 -0.002 -0.638
0.004 0.001 -0.667 0.003 -0.003 0.157 -0.001 0.001
-0.005 0.006 0.003 -0.649 -0.002 -0.001 0.153 0.000
0.001 -0.001 -0.003 -0.002 -0.638 0.001 0.000 0.150
------------------------ 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 28012.80030-33440.74641 27487.69067 78.32940 -75.70639 -135.00071
Hartree 32446.66865-27174.37835 31502.84193 70.15373 -83.49287 -85.81050
E(xc) -1327.96091 -1329.58210 -1327.38203 0.09905 0.01519 -0.21170
Local -64709.25532 56337.82821-63218.00221 -162.44309 165.02881 198.32960
n-local 896.55248 908.00503 909.22116 -2.75689 1.80423 0.52828
augment -25.94695 -17.61746 -26.19718 1.53210 -1.16043 5.05745
Kinetic 4559.25864 4555.07289 4507.61581 14.75054 -7.19629 15.86917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3264622 -16.8615272 -19.6551996 -0.3351601 -0.7077430 -1.2384008
in kB -2.5339565 -12.8443896 -14.9724897 -0.2553106 -0.5391283 -0.9433607
external PRESSURE = -10.1169453 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
-----------------------------------------------------------------------------------------------
-.272E+00 0.140E+03 0.268E+01 0.253E+00 -.140E+03 -.311E+01 0.196E-01 0.547E+00 0.432E+00 -.540E-05 -.232E-03 -.589E-04
-.499E-01 0.806E+02 -.224E+01 0.587E-01 -.809E+02 0.191E+01 -.130E-01 0.295E+00 0.326E+00 -.509E-05 0.504E-03 -.277E-04
-.216E+00 0.140E+03 -.253E+01 0.185E+00 -.140E+03 0.297E+01 0.344E-01 0.515E+00 -.437E+00 0.189E-05 -.208E-03 -.267E-04
0.412E+00 0.861E+02 -.932E+00 -.435E+00 -.857E+02 0.875E+00 0.209E-01 -.455E+00 0.745E-01 0.297E-05 0.470E-03 -.531E-04
0.331E+00 -.345E+02 0.515E+02 0.503E+00 0.350E+02 -.533E+02 -.828E+00 -.563E+00 0.185E+01 -.560E-04 0.128E-02 0.221E-03
0.110E+02 -.425E+02 -.331E+02 -.111E+02 0.414E+02 0.349E+02 0.172E+00 0.105E+01 -.184E+01 0.456E-04 0.916E-03 0.323E-03
-.116E+01 0.264E+02 0.568E+00 0.116E+01 -.257E+02 -.126E+01 0.129E-01 -.679E+00 0.709E+00 -.185E-04 0.949E-03 -.880E-04
-.281E+01 0.208E+03 0.517E+02 0.282E+01 -.207E+03 -.533E+02 -.209E-02 -.110E+01 0.156E+01 -.516E-05 -.565E-03 -.525E-05
0.195E+01 0.262E+02 -.118E+01 -.183E+01 -.256E+02 0.180E+01 -.131E+00 -.632E+00 -.636E+00 0.158E-04 0.956E-03 0.670E-04
-.283E+01 0.209E+03 -.502E+02 0.283E+01 -.208E+03 0.517E+02 0.102E-02 -.132E+01 -.152E+01 -.422E-05 -.761E-03 -.434E-03
-.139E+02 -.341E+03 0.164E+02 0.174E+02 0.341E+03 -.148E+02 -.337E+01 0.383E-01 -.173E+01 0.236E-03 0.177E-02 0.311E-03
-.392E+00 0.139E+03 0.319E+01 0.370E+00 -.139E+03 -.347E+01 0.242E-01 0.232E+00 0.286E+00 -.139E-05 -.864E-04 -.395E-04
-.402E+00 0.860E+02 0.967E+00 0.424E+00 -.855E+02 -.897E+00 -.139E-01 -.459E+00 -.824E-01 -.531E-05 0.449E-03 0.417E-04
-.172E+00 0.138E+03 -.359E+01 0.161E+00 -.139E+03 0.380E+01 0.130E-01 0.322E+00 -.221E+00 0.562E-06 -.112E-03 0.126E-03
0.248E+00 0.799E+02 0.255E+01 -.258E+00 -.802E+02 -.215E+01 0.261E-02 0.300E+00 -.391E+00 0.530E-05 0.488E-03 0.419E-04
-.539E+01 -.416E+02 0.345E+02 0.520E+01 0.406E+02 -.362E+02 0.204E+00 0.972E+00 0.174E+01 -.728E-04 0.965E-03 -.311E-03
0.103E+02 -.287E+02 -.447E+02 -.105E+02 0.294E+02 0.469E+02 0.166E+00 -.889E+00 -.209E+01 0.414E-04 0.130E-02 -.235E-03
-.632E+00 0.225E+02 0.185E+01 0.767E+00 -.217E+02 -.219E+01 -.136E+00 -.765E+00 0.322E+00 -.200E-06 0.117E-02 -.134E-03
-.281E+01 0.210E+03 0.504E+02 0.282E+01 -.209E+03 -.519E+02 -.440E-02 -.134E+01 0.153E+01 -.538E-05 -.918E-03 0.323E-03
0.182E+01 0.213E+02 -.206E+01 -.196E+01 -.206E+02 0.235E+01 0.135E+00 -.705E+00 -.285E+00 0.332E-05 0.117E-02 0.148E-03
-.279E+01 0.208E+03 -.519E+02 0.280E+01 -.207E+03 0.535E+02 -.121E-02 -.110E+01 -.162E+01 -.122E-05 -.745E-03 0.900E-04
-.107E+00 0.140E+03 0.264E+01 0.974E-01 -.140E+03 -.308E+01 0.810E-02 0.515E+00 0.447E+00 0.348E-05 -.228E-03 -.576E-04
0.128E+00 0.818E+02 -.196E+01 -.138E+00 -.820E+02 0.165E+01 0.149E-01 0.239E+00 0.273E+00 0.367E-05 0.513E-03 -.287E-04
-.324E+00 0.140E+03 -.248E+01 0.286E+00 -.140E+03 0.293E+01 0.382E-01 0.523E+00 -.445E+00 -.258E-05 -.201E-03 -.257E-04
-.258E+00 0.862E+02 -.879E+00 0.300E+00 -.858E+02 0.827E+00 -.410E-01 -.401E+00 0.610E-01 -.267E-05 0.481E-03 -.680E-04
-.205E-01 -.676E+01 0.524E+02 0.271E+00 0.603E+01 -.550E+02 -.264E+00 0.657E+00 0.264E+01 0.584E-04 0.131E-02 0.114E-03
-.759E+01 -.444E+02 -.369E+02 0.742E+01 0.433E+02 0.387E+02 0.174E+00 0.106E+01 -.177E+01 -.661E-04 0.105E-02 0.282E-03
0.811E+00 0.290E+02 0.294E+00 -.884E+00 -.281E+02 -.114E+01 0.734E-01 -.928E+00 0.888E+00 0.221E-04 0.965E-03 -.895E-04
-.274E+01 0.208E+03 0.515E+02 0.274E+01 -.207E+03 -.531E+02 0.162E-02 -.111E+01 0.158E+01 -.653E-05 -.600E-03 0.942E-05
-.109E+01 0.273E+02 -.193E+01 0.118E+01 -.266E+02 0.264E+01 -.636E-01 -.744E+00 -.748E+00 -.147E-04 0.978E-03 0.740E-04
-.281E+01 0.209E+03 -.502E+02 0.280E+01 -.208E+03 0.517E+02 0.116E-02 -.132E+01 -.150E+01 -.452E-05 -.759E-03 -.435E-03
-.193E+00 0.139E+03 0.331E+01 0.163E+00 -.139E+03 -.356E+01 0.305E-01 0.250E+00 0.254E+00 -.352E-05 -.826E-04 -.334E-04
0.359E+00 0.863E+02 0.107E+01 -.366E+00 -.859E+02 -.982E+00 0.268E-02 -.427E+00 -.106E+00 0.449E-05 0.459E-03 0.492E-04
-.268E+00 0.139E+03 -.338E+01 0.253E+00 -.139E+03 0.363E+01 0.140E-01 0.298E+00 -.261E+00 0.229E-05 -.112E-03 0.124E-03
-.287E+00 0.813E+02 0.209E+01 0.303E+00 -.816E+02 -.177E+01 -.883E-02 0.259E+00 -.304E+00 -.179E-05 0.493E-03 0.450E-04
0.131E+02 -.374E+02 0.337E+02 -.133E+02 0.363E+02 -.355E+02 0.145E+00 0.109E+01 0.174E+01 0.485E-04 0.103E-02 -.286E-03
-.489E+01 -.227E+01 -.471E+02 0.489E+01 0.174E+01 0.499E+02 0.527E-01 0.388E+00 -.274E+01 -.271E-04 0.132E-02 -.128E-03
0.157E+01 0.275E+02 0.486E+00 -.155E+01 -.269E+02 -.787E+00 -.292E-01 -.653E+00 0.295E+00 -.438E-05 0.115E-02 -.134E-03
-.282E+01 0.210E+03 0.503E+02 0.282E+01 -.209E+03 -.519E+02 0.223E-02 -.136E+01 0.153E+01 0.279E-05 -.917E-03 0.315E-03
-.229E+01 0.263E+02 0.288E+00 0.223E+01 -.257E+02 -.356E-02 0.651E-01 -.571E+00 -.264E+00 0.138E-05 0.116E-02 0.156E-03
-.278E+01 0.208E+03 -.520E+02 0.279E+01 -.207E+03 0.535E+02 -.413E-02 -.112E+01 -.158E+01 -.112E-04 -.775E-03 0.788E-04
0.130E+02 -.344E+03 -.212E+02 -.163E+02 0.345E+03 0.198E+02 0.339E+01 -.480E-01 0.150E+01 0.151E-04 0.180E-02 -.485E-03
-.191E+02 -.195E+03 0.185E+02 0.235E+02 0.189E+03 -.128E+01 -.439E+01 0.699E+01 -.171E+02 0.185E-03 0.232E-02 0.316E-03
-.101E+01 -.451E+03 -.557E+01 0.233E+02 0.473E+03 0.122E+02 -.223E+02 -.215E+02 -.661E+01 0.269E-03 0.734E-03 0.297E-03
0.259E+02 0.618E+03 0.504E+02 -.495E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.628E+01 0.202E-05 -.726E-03 0.653E-04
0.261E+02 0.621E+03 -.501E+02 -.500E+02 -.642E+03 0.566E+02 0.238E+02 0.209E+02 -.653E+01 -.830E-05 -.176E-02 -.769E-03
-.220E+01 -.434E+03 0.108E+02 0.252E+02 0.455E+03 -.174E+02 -.230E+02 -.207E+02 0.658E+01 0.252E-03 0.130E-02 -.253E-03
-.248E+02 -.350E+03 -.705E+02 0.584E+02 0.355E+03 0.590E+02 -.337E+02 -.480E+01 0.114E+02 0.222E-03 0.210E-02 -.620E-03
0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.642E+03 -.569E+02 0.238E+02 0.209E+02 0.648E+01 0.835E-05 -.207E-02 0.174E-03
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.206E+02 -.604E+01 0.238E-04 -.981E-03 0.520E-03
0.408E+02 -.327E+03 0.500E+02 -.702E+02 0.329E+03 -.304E+02 0.294E+02 -.162E+01 -.195E+02 -.283E-03 0.219E-02 0.637E-03
-.463E+02 -.444E+03 -.229E+02 0.684E+02 0.466E+03 0.291E+02 -.221E+02 -.213E+02 -.621E+01 -.407E-03 0.127E-02 0.250E-03
0.258E+02 0.618E+03 0.503E+02 -.494E+02 -.639E+03 -.565E+02 0.236E+02 0.209E+02 0.620E+01 -.873E-05 -.665E-03 0.728E-04
0.261E+02 0.620E+03 -.500E+02 -.499E+02 -.641E+03 0.565E+02 0.238E+02 0.209E+02 -.654E+01 -.170E-04 -.175E-02 -.762E-03
-.463E+02 -.451E+03 0.604E+01 0.687E+02 0.472E+03 -.125E+02 -.224E+02 -.208E+02 0.647E+01 -.423E-03 0.854E-03 -.357E-03
-.120E+01 -.202E+03 -.110E+02 -.387E+00 0.196E+03 -.646E+01 0.155E+01 0.618E+01 0.174E+02 -.103E-04 0.239E-02 -.324E-03
0.261E+02 0.621E+03 0.505E+02 -.499E+02 -.642E+03 -.570E+02 0.238E+02 0.209E+02 0.647E+01 -.237E-05 -.208E-02 0.178E-03
0.260E+02 0.617E+03 -.506E+02 -.496E+02 -.637E+03 0.567E+02 0.236E+02 0.207E+02 -.606E+01 -.298E-04 -.105E-02 0.530E-03
0.402E+02 -.848E+02 0.315E+02 -.454E+02 0.857E+02 -.360E+02 0.512E+01 -.828E+00 0.452E+01 -.539E-04 0.130E-03 -.408E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.805E+00 -.466E+01 -.462E-04 -.138E-03 0.918E-05
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.844E+00 0.470E+01 -.549E-04 -.343E-03 -.382E-04
0.422E+02 -.854E+02 -.292E+02 -.473E+02 0.864E+02 0.337E+02 0.515E+01 -.105E+01 -.448E+01 0.111E-04 0.200E-03 0.300E-04
0.489E+02 -.116E+03 -.118E+02 -.551E+02 0.122E+03 0.108E+02 0.616E+01 -.531E+01 0.100E+01 0.182E-04 0.291E-03 -.120E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.836E+00 -.470E+01 -.297E-04 -.361E-03 -.557E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.830E+00 0.465E+01 -.351E-04 -.157E-03 0.102E-03
-.376E+02 -.116E+03 0.209E+02 0.433E+02 0.121E+03 -.210E+02 -.575E+01 -.564E+01 0.661E-01 -.283E-04 0.303E-03 0.150E-03
0.379E+02 -.819E+02 0.296E+02 -.430E+02 0.828E+02 -.340E+02 0.516E+01 -.888E+00 0.441E+01 -.552E-04 0.246E-03 -.164E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.811E+00 -.467E+01 -.581E-04 -.145E-03 0.641E-07
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.841E+00 0.471E+01 -.529E-04 -.343E-03 -.425E-04
0.349E+02 -.848E+02 -.335E+02 -.399E+02 0.858E+02 0.380E+02 0.506E+01 -.948E+00 -.446E+01 -.131E-03 0.185E-03 0.909E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 -.244E-04 -.363E-03 -.514E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.668E-04 -.159E-03 0.124E-03
0.114E+02 -.139E+03 -.115E+02 -.117E+02 0.146E+03 0.117E+02 0.238E+00 -.662E+01 -.114E+00 0.197E-03 0.947E-03 -.141E-03
0.174E+02 -.480E+03 -.207E+02 -.183E+02 0.477E+03 0.217E+02 0.872E+00 0.305E+01 -.111E+01 0.351E-03 0.319E-02 -.249E-03
-.209E+03 -.752E+03 -.532E+02 0.250E+03 0.767E+03 0.463E+02 -.410E+02 -.144E+02 0.690E+01 -.673E-03 0.272E-02 -.988E-03
-.406E+02 -.766E+03 0.330E+03 0.497E+02 0.785E+03 -.373E+03 -.902E+01 -.194E+02 0.426E+02 0.109E-02 0.291E-02 0.139E-02
0.484E+02 -.784E+03 -.327E+03 -.578E+02 0.803E+03 0.370E+03 0.930E+01 -.184E+02 -.430E+02 -.203E-03 0.275E-02 -.160E-02
0.199E+03 -.745E+03 0.517E+02 -.239E+03 0.758E+03 -.458E+02 0.400E+02 -.131E+02 -.589E+01 0.304E-03 0.231E-02 0.106E-02
0.159E+03 -.762E+03 -.199E+03 -.168E+03 0.771E+03 0.211E+03 0.926E+01 -.884E+01 -.113E+02 0.499E-02 -.352E-03 -.439E-02
-.192E+03 -.695E+03 0.249E+03 0.202E+03 0.695E+03 -.262E+03 -.103E+02 -.487E-03 0.125E+02 -.420E-02 0.167E-02 0.535E-02
-----------------------------------------------------------------------------------------------
-.706E+02 0.551E+01 0.613E+01 0.227E-12 0.341E-12 0.284E-12 0.705E+02 -.555E+01 -.617E+01 0.121E-02 0.354E-01 0.196E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50002 7.77310 0.68504 0.000172 0.007890 0.002449
6.50236 9.75418 4.82093 -0.004175 0.012172 -0.010182
0.75159 7.77180 2.09196 0.003226 0.006664 0.003683
0.75337 9.70343 3.44458 -0.001915 0.003609 0.018538
6.54922 13.70140 4.72159 0.005266 -0.068089 -0.034933
0.79081 13.60964 3.34032 -0.007287 -0.025992 -0.004798
6.51331 11.61307 0.70129 0.009907 -0.020215 0.019019
6.47284 5.80250 4.79067 0.003641 0.004203 -0.004037
0.76264 11.61040 2.09274 -0.013675 -0.018692 -0.018159
0.72506 5.78436 3.40432 0.002098 0.002647 0.009856
2.58088 16.61897 5.69626 0.063619 0.180401 -0.226725
6.50197 7.78864 6.11716 0.001795 0.001689 0.008323
6.50697 9.71123 10.17715 0.007643 0.014622 -0.011447
0.75521 7.79707 7.51589 0.002000 0.005289 -0.005031
0.76114 9.77574 8.80159 -0.007072 -0.006948 0.010181
6.51459 13.60739 10.28002 0.010001 -0.005698 -0.001029
0.76759 13.71304 8.91749 -0.013127 -0.230106 0.158022
6.51425 11.75245 6.10005 -0.001163 -0.008718 -0.014250
6.47332 5.78296 10.21575 0.000416 0.002297 -0.008434
0.75754 11.77376 7.51315 -0.002290 -0.015482 0.000448
0.72647 5.80356 8.83217 0.002323 0.008289 0.003761
2.66717 7.77255 0.68538 -0.001067 -0.002915 0.003390
2.67046 9.75453 4.81926 0.004907 -0.026191 -0.027032
4.58347 7.77122 2.09021 0.000609 0.009790 0.004615
4.58811 9.70162 3.44365 0.000471 0.022403 0.009585
2.72043 13.64905 4.68729 -0.013486 -0.071756 -0.034662
4.64492 13.61670 3.33740 -0.002355 -0.012177 0.015469
2.67952 11.60439 0.71581 0.000111 -0.031932 0.039936
2.64168 5.79941 4.78981 -0.000002 0.006272 -0.004490
4.60207 11.61382 2.09419 0.019914 -0.020858 -0.036865
4.55724 5.78545 3.40357 -0.001200 0.001045 0.010167
2.66970 7.78710 6.11514 0.000646 0.000181 0.005461
2.67482 9.71129 10.18111 -0.004718 0.002957 -0.014546
4.58545 7.79365 7.51486 -0.001055 -0.008363 -0.009854
4.58998 9.76700 8.80252 0.007073 -0.021517 0.017655
2.66491 13.58956 10.30383 0.028990 -0.017703 -0.017831
4.57381 13.64565 8.94092 0.044409 -0.138444 0.074364
2.67430 11.74261 6.10772 -0.004268 -0.044474 -0.006144
2.64161 5.78235 10.21672 0.000360 0.000914 -0.007463
4.59503 11.74878 7.50103 0.002828 -0.013507 0.021112
4.55736 5.80255 8.83183 -0.001803 0.001842 0.006870
4.60035 16.65710 8.04954 0.121469 0.123514 0.103387
2.74816 15.00453 5.62797 -0.038818 0.060616 0.066064
0.85459 14.93499 2.30181 -0.002584 -0.002080 -0.000510
2.55821 4.50149 5.86630 0.003574 0.003984 0.004559
0.64049 4.47551 2.34101 0.003717 -0.000325 -0.002835
2.77368 14.90972 0.50243 0.002997 0.015196 0.015530
0.93218 15.13869 8.10369 -0.083218 0.182231 -0.089226
2.55698 4.47544 0.44483 0.003636 -0.001364 0.003709
0.64261 4.51383 7.74601 0.003816 0.000079 -0.002055
6.49950 15.06464 5.65830 0.013440 0.069254 0.031645
4.70378 14.93107 2.28969 0.007930 0.004070 0.001595
6.38872 4.50657 5.86916 0.003292 -0.002412 0.003520
4.47360 4.47655 2.34050 0.002305 -0.004652 -0.002967
6.60245 14.93040 0.48170 0.024905 0.017366 -0.009208
4.55081 15.03425 8.05855 -0.034826 0.065194 -0.051790
6.38957 4.47666 0.44441 0.002323 -0.001913 0.003934
4.47328 4.51155 7.74750 0.003927 -0.003123 -0.003205
0.09053 15.02202 1.64705 -0.009910 0.016067 -0.001679
7.14947 4.42422 6.52141 0.000884 -0.000828 -0.000239
1.39913 4.38852 1.68873 0.000806 -0.000926 0.000516
2.00822 15.02752 1.14885 -0.012534 0.016247 0.018545
0.17710 15.75020 7.99729 -0.027055 0.025178 0.003200
7.14767 4.39069 1.09768 0.000333 -0.001257 -0.000117
1.40400 4.42785 7.09501 0.000829 -0.001003 0.001164
7.21812 15.73182 5.62942 -0.050329 -0.006801 -0.023658
3.93011 15.02627 1.64616 -0.005051 0.008483 0.004262
3.31825 4.41841 6.51908 0.000360 0.002083 -0.000558
5.23178 4.39006 1.68770 0.001721 -0.001466 -0.000369
5.83905 15.03530 1.13663 -0.019900 0.001308 0.001943
3.31539 4.38916 1.09749 0.001885 -0.000895 0.001240
5.23450 4.42742 7.09600 0.001083 -0.001102 0.000503
3.48444 18.33208 6.94068 -0.024899 -0.122819 0.035916
3.52471 17.28734 6.92023 -0.068026 0.125856 -0.128820
6.14514 17.06717 7.81787 -0.044532 -0.063344 -0.050353
2.87794 17.23133 4.24492 0.049130 -0.092774 0.192248
4.29737 17.24202 9.50556 -0.027291 -0.081213 0.032625
1.00610 16.94854 5.88632 -0.019492 -0.084405 -0.013485
3.36073 20.06344 7.10715 0.023716 0.052098 -0.031925
4.38816 19.79420 5.85778 0.048615 0.200482 -0.058099
-----------------------------------------------------------------------------------
total drift: -0.001579 -0.000372 -0.040905
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3688019784 eV
energy without entropy= -444.3500477024 energy(sigma->0) = -444.36255055
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.926 0.165 1.795
6 0.709 0.930 0.151 1.790
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.953 0.481 2.062
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.928 0.151 1.789
17 0.705 0.928 0.166 1.799
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.922 0.167 1.794
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.722
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.934 0.153 1.796
37 0.704 0.923 0.169 1.797
38 0.724 0.923 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.959 0.488 2.075
43 1.236 2.978 0.005 4.219
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.246 2.943 0.010 4.199
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.235 2.981 0.005 4.222
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.148
74 0.960 2.267 0.008 3.235
75 1.472 3.753 0.005 5.230
76 1.474 3.748 0.006 5.227
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.547 0.004 5.056
--------------------------------------------------
tot 61.83 110.42 5.02 177.26
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 767.727
User time (sec): 765.975
System time (sec): 1.752
Elapsed time (sec): 768.050
Maximum memory used (kb): 1591748.
Average memory used (kb): N/A
Minor page faults: 180634
Major page faults: 0
Voluntary context switches: 8634