iterations/neb0_image01_iter38_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 16:45:18
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 0.848 0.385 0.445- 12 2.36 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 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.098 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 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 0.444- 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.364 0.593 0.518- 11 1.62 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.113 0.596 0.742- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.621 0.740- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.469 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.722- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.62
80 0.578 0.795 0.565- 79 1.62
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)
0.847836340 0.306661540 0.063440050
0.848046040 0.385034460 0.444744290
0.097694160 0.306687760 0.193187830
0.097976000 0.382926500 0.318092580
0.853428340 0.540670560 0.434833970
0.103400180 0.537182920 0.308913360
0.849349620 0.458029200 0.064900620
0.844264520 0.228856660 0.441954190
0.099153140 0.458192640 0.193111080
0.094293040 0.228207700 0.314242250
0.345471440 0.657267020 0.521063580
0.847742050 0.307310080 0.564257590
0.849065920 0.383027360 0.938964790
0.097842040 0.307385440 0.693077400
0.098938270 0.385296120 0.812099730
0.849489380 0.536844020 0.948666480
0.098439660 0.540591090 0.822583680
0.849745240 0.463894980 0.563060360
0.844211040 0.228109890 0.942717660
0.098649300 0.464120720 0.693316240
0.094226290 0.228868440 0.815007510
0.347637120 0.306614330 0.063459520
0.348355810 0.384898040 0.444440730
0.597739270 0.306555400 0.192981220
0.598437310 0.382768990 0.317781140
0.355622550 0.539031250 0.433066940
0.605186900 0.536916500 0.307342890
0.348722010 0.457873500 0.065562060
0.344418750 0.228769170 0.441908590
0.599620920 0.457939360 0.192426210
0.594355720 0.228099040 0.314042480
0.347922860 0.307217700 0.564254960
0.348462840 0.383019840 0.939224910
0.597843110 0.307400090 0.693274500
0.598741870 0.385223890 0.812627890
0.347167100 0.536540620 0.949967190
0.596611010 0.538913400 0.824594950
0.349078600 0.463469570 0.563838610
0.344068750 0.228060880 0.942804630
0.599586020 0.463647960 0.692708460
0.594129990 0.228861590 0.815139490
0.604382270 0.658009060 0.741026910
0.363949860 0.593363220 0.518010870
0.111428180 0.589538270 0.212960940
0.333424760 0.177637420 0.541585270
0.083232050 0.176554210 0.216018720
0.360946390 0.588579210 0.046095370
0.112611070 0.596404730 0.742078080
0.333187290 0.176435870 0.041094710
0.083423490 0.177862280 0.714965010
0.842771840 0.595754230 0.517402430
0.613575090 0.588817150 0.210528300
0.833374610 0.177782560 0.541781840
0.583402150 0.176410630 0.215911480
0.861935530 0.589164030 0.044405940
0.591548990 0.594005690 0.742733990
0.833429900 0.176507590 0.041070550
0.583355280 0.177884150 0.715027660
0.011693900 0.593053470 0.152631550
0.932665180 0.174518800 0.601960380
0.182243420 0.173096070 0.155850250
0.261323960 0.593139150 0.106036720
0.015835730 0.621462590 0.740205490
0.932339760 0.173159670 0.101380360
0.182766030 0.174533810 0.654873040
0.939857840 0.620849220 0.518293640
0.512443550 0.592829570 0.151427380
0.432638120 0.174366550 0.601803530
0.682333190 0.173005990 0.155652370
0.761964810 0.593202600 0.104716590
0.432218480 0.173015880 0.101269450
0.682710810 0.174608050 0.654915770
0.458173760 0.724837940 0.640071980
0.469285430 0.684074500 0.633770900
0.807765390 0.672221630 0.721546040
0.391237110 0.680071190 0.387717760
0.562061620 0.681125780 0.874770090
0.140316310 0.670691780 0.537250160
0.423117490 0.793416250 0.666561860
0.578101490 0.795457370 0.565165330
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)
0.84783634 0.30666154 0.06344005
0.84804604 0.38503446 0.44474429
0.09769416 0.30668776 0.19318783
0.09797600 0.38292650 0.31809258
0.85342834 0.54067056 0.43483397
0.10340018 0.53718292 0.30891336
0.84934962 0.45802920 0.06490062
0.84426452 0.22885666 0.44195419
0.09915314 0.45819264 0.19311108
0.09429304 0.22820770 0.31424225
0.34547144 0.65726702 0.52106358
0.84774205 0.30731008 0.56425759
0.84906592 0.38302736 0.93896479
0.09784204 0.30738544 0.69307740
0.09893827 0.38529612 0.81209973
0.84948938 0.53684402 0.94866648
0.09843966 0.54059109 0.82258368
0.84974524 0.46389498 0.56306036
0.84421104 0.22810989 0.94271766
0.09864930 0.46412072 0.69331624
0.09422629 0.22886844 0.81500751
0.34763712 0.30661433 0.06345952
0.34835581 0.38489804 0.44444073
0.59773927 0.30655540 0.19298122
0.59843731 0.38276899 0.31778114
0.35562255 0.53903125 0.43306694
0.60518690 0.53691650 0.30734289
0.34872201 0.45787350 0.06556206
0.34441875 0.22876917 0.44190859
0.59962092 0.45793936 0.19242621
0.59435572 0.22809904 0.31404248
0.34792286 0.30721770 0.56425496
0.34846284 0.38301984 0.93922491
0.59784311 0.30740009 0.69327450
0.59874187 0.38522389 0.81262789
0.34716710 0.53654062 0.94996719
0.59661101 0.53891340 0.82459495
0.34907860 0.46346957 0.56383861
0.34406875 0.22806088 0.94280463
0.59958602 0.46364796 0.69270846
0.59412999 0.22886159 0.81513949
0.60438227 0.65800906 0.74102691
0.36394986 0.59336322 0.51801087
0.11142818 0.58953827 0.21296094
0.33342476 0.17763742 0.54158527
0.08323205 0.17655421 0.21601872
0.36094639 0.58857921 0.04609537
0.11261107 0.59640473 0.74207808
0.33318729 0.17643587 0.04109471
0.08342349 0.17786228 0.71496501
0.84277184 0.59575423 0.51740243
0.61357509 0.58881715 0.21052830
0.83337461 0.17778256 0.54178184
0.58340215 0.17641063 0.21591148
0.86193553 0.58916403 0.04440594
0.59154899 0.59400569 0.74273399
0.83342990 0.17650759 0.04107055
0.58335528 0.17788415 0.71502766
0.01169390 0.59305347 0.15263155
0.93266518 0.17451880 0.60196038
0.18224342 0.17309607 0.15585025
0.26132396 0.59313915 0.10603672
0.01583573 0.62146259 0.74020549
0.93233976 0.17315967 0.10138036
0.18276603 0.17453381 0.65487304
0.93985784 0.62084922 0.51829364
0.51244355 0.59282957 0.15142738
0.43263812 0.17436655 0.60180353
0.68233319 0.17300599 0.15565237
0.76196481 0.59320260 0.10471659
0.43221848 0.17301588 0.10126945
0.68271081 0.17460805 0.65491577
0.45817376 0.72483794 0.64007198
0.46928543 0.68407450 0.63377090
0.80776539 0.67222163 0.72154604
0.39123711 0.68007119 0.38771776
0.56206162 0.68112578 0.87477009
0.14031631 0.67069178 0.53725016
0.42311749 0.79341625 0.66656186
0.57810149 0.79545737 0.56516533
position of ions in cartesian coordinates (Angst):
6.49705466 7.76657149 0.68751632
6.49866161 9.75145974 4.81980950
0.74864012 7.76723555 2.09362674
0.75079989 9.69807312 3.44725199
6.53990671 13.69313074 4.71240879
0.79236592 13.60480207 3.34777440
6.50865107 11.60013913 0.70334489
6.46968344 5.79606954 4.78957247
0.75982043 11.60427844 2.09279498
0.72257699 5.77963385 3.40552497
2.64738219 16.64607600 5.64690149
6.49633210 7.78299655 6.11500621
6.50647705 9.70062752 10.17580556
0.74977334 7.78490513 7.51105998
0.75817386 9.75808659 8.80093592
6.50972207 13.59621902 10.28094530
0.75435296 13.69111806 8.91455321
6.51168275 11.74869704 6.10203152
6.46927362 5.77715670 10.21647639
0.75595945 11.75441418 7.51364836
0.72206548 5.79636789 8.83244829
2.66397801 7.76537584 0.68772732
2.66948541 9.74800474 4.81651975
4.58053580 7.76388337 2.09138766
4.58588495 9.69408399 3.44387684
2.72517116 13.65161324 4.69325903
4.63760773 13.59805466 3.33075481
2.67229163 11.59619584 0.71051309
2.63931532 5.79385375 4.78907829
4.59495507 11.59786382 2.08537287
4.55460732 5.77688191 3.40336001
2.66616767 7.78065691 6.11497771
2.67030559 9.70043707 10.17862455
4.58133154 7.78527616 7.51319601
4.58821882 9.75625728 8.80665973
2.66037620 13.58853505 10.29504143
4.57188983 13.64862855 8.93634987
2.67502422 11.73792302 6.11046561
2.63663324 5.77591546 10.21741890
4.59468763 11.74244096 7.50706169
4.55287753 5.79619440 8.83387859
4.63144177 16.66486906 8.03070129
2.78898417 15.02763558 5.61381848
0.85388529 14.93076413 2.30791308
2.55506728 4.49888083 5.86930038
0.63781552 4.47144723 2.34105103
2.76596828 14.90647479 0.49954751
0.86294989 15.10466547 8.04209309
2.55324752 4.46845013 0.44535406
0.63928255 4.50457568 7.74826170
6.45824489 15.08819078 5.60722466
4.70188727 14.91250090 2.28154992
6.38623297 4.50255667 5.87143066
4.47066902 4.46781090 2.33988885
6.60509816 14.92128606 0.48123872
4.53309907 15.04390691 8.04920136
6.38665667 4.47026653 0.44509223
4.47030985 4.50512956 7.74894066
0.08961153 15.01979079 1.65410779
7.14710654 4.41989803 6.52360115
1.39654955 4.38386569 1.68898968
2.00255164 15.02196074 1.14914750
0.12135078 15.73928585 8.02179935
7.14461281 4.38547643 1.09868532
1.40055436 4.42027818 7.09702940
7.20222461 15.72375152 5.61688293
3.92690617 15.01412026 1.64105789
3.31534918 4.41604212 6.52190132
5.22878747 4.38158430 1.68684520
5.83901254 15.02356769 1.13484091
3.31213343 4.38183478 1.09748336
5.23168121 4.42215840 7.09749248
3.51103134 18.35739064 6.93662647
3.59618118 17.32500760 6.86834002
6.18998696 17.02481945 7.81958204
2.99808910 17.22361897 4.20179817
4.30713440 17.25032773 9.48011091
1.07525792 16.98607416 5.82231967
3.24239164 20.09421863 7.22370418
4.43004953 20.14591244 6.12484362
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2356
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088422E+04 (-0.1160626E+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 = 21721.73312928
-Hartree energ DENC = -35905.52663096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69726925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00339044
eigenvalues EBANDS = -537.57214071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.42237018 eV
energy without entropy = 2088.41897974 energy(sigma->0) = 2088.42124004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229646E+04 (-0.2142163E+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 = 21721.73312928
-Hartree energ DENC = -35905.52663096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69726925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00661175
eigenvalues EBANDS = -2767.22134151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.22360931 eV
energy without entropy = -141.23022106 energy(sigma->0) = -141.22581323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3206510E+03 (-0.3171190E+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 = 21721.73312928
-Hartree energ DENC = -35905.52663096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69726925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00070858
eigenvalues EBANDS = -3087.86504965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.87463778 eV
energy without entropy = -461.87392920 energy(sigma->0) = -461.87440159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1341075E+02 (-0.1320258E+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 = 21721.73312928
-Hartree energ DENC = -35905.52663096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69726925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00577812
eigenvalues EBANDS = -3101.27072871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.28538638 eV
energy without entropy = -475.27960826 energy(sigma->0) = -475.28346034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4886870E+00 (-0.4881448E+00)
number of electron 325.9999972 magnetization
augmentation part 12.3810664 magnetization
Broyden mixing:
rms(total) = 0.43528E+01 rms(broyden)= 0.43497E+01
rms(prec ) = 0.45627E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -35905.52663096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69726925
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00376593
eigenvalues EBANDS = -3101.76142788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.77407335 eV
energy without entropy = -475.77030742 energy(sigma->0) = -475.77281804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1671677E+02 (-0.2430859E+02)
number of electron 325.9999924 magnetization
augmentation part 7.8877027 magnetization
Broyden mixing:
rms(total) = 0.41086E+01 rms(broyden)= 0.41066E+01
rms(prec ) = 0.45017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5407
0.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36289.47753986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18978836
PAW double counting = 19956.44016387 -19288.14177240
entropy T*S EENTRO = 0.05184817
eigenvalues EBANDS = -2721.73479561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.05730400 eV
energy without entropy = -459.10915217 energy(sigma->0) = -459.07458672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1063474E+02 (-0.4258958E+01)
number of electron 325.9999976 magnetization
augmentation part 9.2166509 magnetization
Broyden mixing:
rms(total) = 0.18469E+01 rms(broyden)= 0.18437E+01
rms(prec ) = 0.19077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
1.1327 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36330.75448913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55831081
PAW double counting = 23607.34421738 -22936.96541255
entropy T*S EENTRO = -0.01717109
eigenvalues EBANDS = -2670.20302577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.42256687 eV
energy without entropy = -448.40539578 energy(sigma->0) = -448.41684317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.2497577E+01 (-0.6958775E+00)
number of electron 325.9999985 magnetization
augmentation part 9.5228217 magnetization
Broyden mixing:
rms(total) = 0.11529E+01 rms(broyden)= 0.11525E+01
rms(prec ) = 0.12540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
0.4774 0.8617 1.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36374.38510220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.74610917
PAW double counting = 28917.60699763 -28247.76240439
entropy T*S EENTRO = -0.02267431
eigenvalues EBANDS = -2627.72291942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92499004 eV
energy without entropy = -445.90231573 energy(sigma->0) = -445.91743194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7410715E-01 (-0.1688121E+01)
number of electron 325.9999940 magnetization
augmentation part 8.9222617 magnetization
Broyden mixing:
rms(total) = 0.91424E+00 rms(broyden)= 0.90780E+00
rms(prec ) = 0.94843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
2.0941 0.9504 0.4222 0.4222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36417.28402870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31189224
PAW double counting = 34547.09341585 -33878.41816106
entropy T*S EENTRO = 0.00402597
eigenvalues EBANDS = -2590.32124498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99909719 eV
energy without entropy = -446.00312316 energy(sigma->0) = -446.00043918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3704464E+00 (-0.1464842E+00)
number of electron 325.9999941 magnetization
augmentation part 8.8776549 magnetization
Broyden mixing:
rms(total) = 0.80358E+00 rms(broyden)= 0.80333E+00
rms(prec ) = 0.84505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
1.8457 0.4944 0.9609 0.8520 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36420.31229436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87254288
PAW double counting = 35082.53399848 -34413.71143767
entropy T*S EENTRO = 0.00382534
eigenvalues EBANDS = -2587.63028899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62865083 eV
energy without entropy = -445.63247618 energy(sigma->0) = -445.62992595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9020413E+00 (-0.9563471E-01)
number of electron 325.9999943 magnetization
augmentation part 8.9673144 magnetization
Broyden mixing:
rms(total) = 0.51169E+00 rms(broyden)= 0.51153E+00
rms(prec ) = 0.54844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
1.8575 1.8575 1.1843 0.8222 0.5219 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36412.62612549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09863703
PAW double counting = 34256.59149858 -33587.07465736
entropy T*S EENTRO = 0.00325334
eigenvalues EBANDS = -2594.33421914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72660955 eV
energy without entropy = -444.72986290 energy(sigma->0) = -444.72769400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2441833E-01 (-0.4961868E+00)
number of electron 325.9999994 magnetization
augmentation part 9.6477417 magnetization
Broyden mixing:
rms(total) = 0.11304E+01 rms(broyden)= 0.11206E+01
rms(prec ) = 0.12370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0044
2.3439 1.1368 1.1368 0.7969 0.7969 0.4747 0.3446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36419.85851275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14508062
PAW double counting = 34125.23592258 -33455.33687517
entropy T*S EENTRO = -0.03419794
eigenvalues EBANDS = -2587.46861204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70219122 eV
energy without entropy = -444.66799328 energy(sigma->0) = -444.69079191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2386373E+00 (-0.7938379E+00)
number of electron 325.9999944 magnetization
augmentation part 9.0090075 magnetization
Broyden mixing:
rms(total) = 0.37153E+00 rms(broyden)= 0.35084E+00
rms(prec ) = 0.38948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
2.3833 1.2140 1.2140 0.7188 0.7188 0.4841 0.4841 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36420.62718511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03041734
PAW double counting = 34743.04884571 -34073.41886743
entropy T*S EENTRO = 0.01518662
eigenvalues EBANDS = -2587.12695458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46355397 eV
energy without entropy = -444.47874058 energy(sigma->0) = -444.46861617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8401036E-02 (-0.7553297E-02)
number of electron 325.9999946 magnetization
augmentation part 9.0138751 magnetization
Broyden mixing:
rms(total) = 0.29011E+00 rms(broyden)= 0.28941E+00
rms(prec ) = 0.32389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
2.3991 1.2097 1.2097 0.9309 0.9309 0.6403 0.6403 0.4659 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36423.36721962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99270057
PAW double counting = 34750.31916718 -34080.67428797
entropy T*S EENTRO = 0.00295706
eigenvalues EBANDS = -2584.34347364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45515293 eV
energy without entropy = -444.45810999 energy(sigma->0) = -444.45613862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7023944E-01 (-0.1505125E-01)
number of electron 325.9999956 magnetization
augmentation part 9.1495872 magnetization
Broyden mixing:
rms(total) = 0.48659E-01 rms(broyden)= 0.40749E-01
rms(prec ) = 0.44837E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
2.4046 1.3533 1.3533 1.0311 1.0311 0.6595 0.6595 0.5732 0.4540 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36428.04191087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03095039
PAW double counting = 34777.48135101 -34107.82336603
entropy T*S EENTRO = -0.02400665
eigenvalues EBANDS = -2579.62293482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38491349 eV
energy without entropy = -444.36090684 energy(sigma->0) = -444.37691128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2173140E-01 (-0.9993694E-03)
number of electron 325.9999955 magnetization
augmentation part 9.1434500 magnetization
Broyden mixing:
rms(total) = 0.37974E-01 rms(broyden)= 0.37900E-01
rms(prec ) = 0.41606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.5463 1.5965 1.5965 1.0688 1.0688 0.7775 0.7775 0.6022 0.6022 0.4625
0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36429.56188316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07568801
PAW double counting = 34811.47243873 -34141.83200744
entropy T*S EENTRO = -0.02511514
eigenvalues EBANDS = -2578.15076938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40664490 eV
energy without entropy = -444.38152976 energy(sigma->0) = -444.39827318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5148713E-02 (-0.9421104E-03)
number of electron 325.9999957 magnetization
augmentation part 9.1597919 magnetization
Broyden mixing:
rms(total) = 0.38916E-01 rms(broyden)= 0.38315E-01
rms(prec ) = 0.41972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
2.5652 2.5652 1.3751 1.3751 0.9599 0.9599 0.7495 0.7495 0.5771 0.5771
0.4610 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36434.46532229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22721327
PAW double counting = 34905.64073466 -34236.04162434
entropy T*S EENTRO = -0.01884181
eigenvalues EBANDS = -2573.36895658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41179361 eV
energy without entropy = -444.39295180 energy(sigma->0) = -444.40551301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7265969E-02 (-0.2704622E-03)
number of electron 325.9999959 magnetization
augmentation part 9.1781504 magnetization
Broyden mixing:
rms(total) = 0.80956E-01 rms(broyden)= 0.80708E-01
rms(prec ) = 0.89761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
2.6705 2.3765 1.2443 1.2443 1.1507 1.1507 0.7671 0.7671 0.7061 0.5780
0.5780 0.4622 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36437.04561055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25404253
PAW double counting = 34901.18300506 -34231.58804191
entropy T*S EENTRO = -0.02155940
eigenvalues EBANDS = -2570.81589880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41905958 eV
energy without entropy = -444.39750018 energy(sigma->0) = -444.41187311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5765509E-02 (-0.1150926E-03)
number of electron 325.9999957 magnetization
augmentation part 9.1594529 magnetization
Broyden mixing:
rms(total) = 0.34734E-01 rms(broyden)= 0.34562E-01
rms(prec ) = 0.38886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
2.6420 2.6420 1.2335 1.2335 1.1401 1.1401 1.0440 1.0440 0.7135 0.7135
0.5994 0.5994 0.4618 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36437.49954562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28474260
PAW double counting = 34912.18632970 -34242.60088454
entropy T*S EENTRO = -0.01870476
eigenvalues EBANDS = -2570.38023493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41329407 eV
energy without entropy = -444.39458931 energy(sigma->0) = -444.40705915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2697044E-02 (-0.3143954E-04)
number of electron 325.9999957 magnetization
augmentation part 9.1607956 magnetization
Broyden mixing:
rms(total) = 0.37483E-01 rms(broyden)= 0.37482E-01
rms(prec ) = 0.42135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
2.6977 2.6977 1.5685 1.5685 1.5431 1.1387 1.1387 0.8616 0.8616 0.7506
0.7506 0.5926 0.5926 0.4619 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36438.08232395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29153668
PAW double counting = 34906.33090097 -34236.74571742
entropy T*S EENTRO = -0.01876321
eigenvalues EBANDS = -2569.80662766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41599111 eV
energy without entropy = -444.39722790 energy(sigma->0) = -444.40973671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3569268E-03 (-0.5494242E-04)
number of electron 325.9999956 magnetization
augmentation part 9.1482160 magnetization
Broyden mixing:
rms(total) = 0.94768E-02 rms(broyden)= 0.89540E-02
rms(prec ) = 0.10270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
2.7972 2.4434 1.7351 1.7351 1.3040 1.3040 0.8964 0.8964 0.9176 0.7277
0.7277 0.7905 0.5916 0.5916 0.4619 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36438.72054619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30905489
PAW double counting = 34898.82773892 -34229.24214345
entropy T*S EENTRO = -0.02013923
eigenvalues EBANDS = -2569.18531647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41634804 eV
energy without entropy = -444.39620881 energy(sigma->0) = -444.40963496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1170465E-02 (-0.1366681E-04)
number of electron 325.9999956 magnetization
augmentation part 9.1464632 magnetization
Broyden mixing:
rms(total) = 0.59972E-02 rms(broyden)= 0.59198E-02
rms(prec ) = 0.68162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
3.0131 2.4873 1.8357 1.8357 1.2345 1.2345 1.0054 1.0054 1.1069 0.8003
0.8003 0.7250 0.7250 0.5911 0.5911 0.3323 0.4619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36438.72029744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30877596
PAW double counting = 34897.84766683 -34228.26070070
entropy T*S EENTRO = -0.02046517
eigenvalues EBANDS = -2569.18750147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41751851 eV
energy without entropy = -444.39705333 energy(sigma->0) = -444.41069678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6725965E-03 (-0.1007460E-04)
number of electron 325.9999956 magnetization
augmentation part 9.1453923 magnetization
Broyden mixing:
rms(total) = 0.36481E-02 rms(broyden)= 0.36198E-02
rms(prec ) = 0.42242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
2.8198 2.3974 1.8993 1.8993 1.1578 1.1578 1.1076 1.1076 1.1889 0.8719
0.8719 0.7377 0.7377 0.7529 0.5922 0.5922 0.4619 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36438.93240771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30864354
PAW double counting = 34894.17316467 -34224.58601267
entropy T*S EENTRO = -0.02072636
eigenvalues EBANDS = -2568.97585605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41819110 eV
energy without entropy = -444.39746474 energy(sigma->0) = -444.41128231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4908436E-03 (-0.5840758E-05)
number of electron 325.9999956 magnetization
augmentation part 9.1424046 magnetization
Broyden mixing:
rms(total) = 0.49871E-02 rms(broyden)= 0.49020E-02
rms(prec ) = 0.54807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.8960 2.8960 2.2680 1.8923 1.8923 1.1957 1.1957 1.0478 1.0478 1.0891
1.0891 0.7305 0.7305 0.7993 0.7993 0.5917 0.5917 0.4619 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36439.02684460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30697653
PAW double counting = 34891.02348774 -34221.43500238
entropy T*S EENTRO = -0.02157881
eigenvalues EBANDS = -2568.88072391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41868195 eV
energy without entropy = -444.39710314 energy(sigma->0) = -444.41148901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.5884609E-03 (-0.8852026E-05)
number of electron 325.9999956 magnetization
augmentation part 9.1434568 magnetization
Broyden mixing:
rms(total) = 0.27251E-02 rms(broyden)= 0.27248E-02
rms(prec ) = 0.30407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
4.9440 2.6944 2.3270 2.0489 2.0489 1.1856 1.1856 1.0786 1.0786 0.9998
0.9998 0.3323 0.9619 0.7300 0.7300 0.4619 0.5917 0.5917 0.7913 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36439.46776918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30813599
PAW double counting = 34890.48519500 -34220.89547444
entropy T*S EENTRO = -0.02145305
eigenvalues EBANDS = -2568.44290821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41927041 eV
energy without entropy = -444.39781735 energy(sigma->0) = -444.41211939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1561010E-03 (-0.3287956E-05)
number of electron 325.9999956 magnetization
augmentation part 9.1436900 magnetization
Broyden mixing:
rms(total) = 0.25204E-02 rms(broyden)= 0.25201E-02
rms(prec ) = 0.27698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
5.2475 2.6349 2.6349 2.0813 2.0813 1.2856 1.2856 1.0855 1.0855 1.0314
1.0314 0.3323 0.7286 0.7286 0.4619 0.5916 0.5916 0.9308 0.8304 0.8304
0.7240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36439.70381989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31164826
PAW double counting = 34892.26723234 -34222.67833071
entropy T*S EENTRO = -0.02139801
eigenvalues EBANDS = -2568.20976198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41942651 eV
energy without entropy = -444.39802850 energy(sigma->0) = -444.41229384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3943154E-04 (-0.4384169E-06)
number of electron 325.9999956 magnetization
augmentation part 9.1440634 magnetization
Broyden mixing:
rms(total) = 0.14655E-02 rms(broyden)= 0.14619E-02
rms(prec ) = 0.16152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
6.3178 2.5385 2.5385 2.1320 2.1320 1.3648 1.3648 1.1334 1.1334 1.0808
1.0808 1.1877 0.3323 0.4619 0.7306 0.7306 0.5917 0.5917 0.8956 0.8956
0.7810 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36439.74774127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31185130
PAW double counting = 34892.58105899 -34222.99199493
entropy T*S EENTRO = -0.02129860
eigenvalues EBANDS = -2568.16634491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41946594 eV
energy without entropy = -444.39816734 energy(sigma->0) = -444.41236641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3798017E-04 (-0.5809029E-06)
number of electron 325.9999956 magnetization
augmentation part 9.1445478 magnetization
Broyden mixing:
rms(total) = 0.37035E-03 rms(broyden)= 0.34457E-03
rms(prec ) = 0.38747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
6.4719 2.5598 2.5598 2.0862 2.0862 1.7570 1.3121 1.3121 1.0877 1.0877
1.0905 1.0905 0.3323 0.4619 0.7302 0.7302 0.5917 0.5917 0.9753 0.9036
0.9036 0.7769 0.7769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36439.80381541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31177570
PAW double counting = 34892.61746476 -34223.02833015
entropy T*S EENTRO = -0.02116933
eigenvalues EBANDS = -2568.11043298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41950392 eV
energy without entropy = -444.39833459 energy(sigma->0) = -444.41244748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1798583E-04 (-0.1887500E-06)
number of electron 325.9999956 magnetization
augmentation part 9.1445274 magnetization
Broyden mixing:
rms(total) = 0.28591E-03 rms(broyden)= 0.28421E-03
rms(prec ) = 0.31135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
6.9499 2.6502 2.6502 2.3065 2.3065 1.6054 1.4257 1.4257 1.1361 1.1361
1.0750 1.0750 1.1143 1.1143 0.3323 0.7301 0.7301 0.4619 0.5917 0.5917
0.8349 0.8349 0.7801 0.7801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36439.82336284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31187247
PAW double counting = 34893.21571148 -34223.62673551
entropy T*S EENTRO = -0.02115628
eigenvalues EBANDS = -2568.09085472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41952190 eV
energy without entropy = -444.39836562 energy(sigma->0) = -444.41246981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1621320E-04 (-0.2489442E-06)
number of electron 325.9999956 magnetization
augmentation part 9.1446092 magnetization
Broyden mixing:
rms(total) = 0.28950E-03 rms(broyden)= 0.28637E-03
rms(prec ) = 0.31008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
7.0376 2.7734 2.3949 2.3949 2.4491 1.1410 1.1410 1.2540 1.2540 1.3778
1.3778 1.0680 1.0680 1.2111 0.3323 0.4619 0.5917 0.5917 0.7301 0.7301
0.8882 0.8882 0.7847 0.7847 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36439.85434059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31212657
PAW double counting = 34893.79926551 -34224.21043631
entropy T*S EENTRO = -0.02111686
eigenvalues EBANDS = -2568.06003992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41953812 eV
energy without entropy = -444.39842126 energy(sigma->0) = -444.41249917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4627465E-05 (-0.7133640E-07)
number of electron 325.9999956 magnetization
augmentation part 9.1446092 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.73312928
-Hartree energ DENC = -36439.85664189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31186733
PAW double counting = 34893.63814031 -34224.04924232
entropy T*S EENTRO = -0.02110754
eigenvalues EBANDS = -2568.05756211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41954275 eV
energy without entropy = -444.39843520 energy(sigma->0) = -444.41250690
--------------------------------------------------------------------------------------------------------
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 -89.5730 2 -89.6231 3 -89.5741 4 -89.5866 5 -89.7135
6 -89.7369 7 -89.4497 8 -89.9186 9 -89.4548 10 -89.9110
11 -90.5412 12 -89.5477 13 -89.5877 14 -89.5496 15 -89.6278
16 -89.7160 17 -89.7187 18 -89.5616 19 -89.9094 20 -89.5671
21 -89.9190 22 -89.5717 23 -89.6310 24 -89.5725 25 -89.5859
26 -89.8649 27 -89.6891 28 -89.4289 29 -89.9206 30 -89.4338
31 -89.9106 32 -89.5508 33 -89.5866 34 -89.5520 35 -89.6338
36 -89.6737 37 -89.8508 38 -89.5927 39 -89.9098 40 -89.5914
41 -89.9189 42 -90.5250 43 -76.5583 44 -76.5809 45 -76.7123
46 -76.7171 47 -76.5137 48 -76.3072 49 -76.7173 50 -76.7138
51 -76.3026 52 -76.5284 53 -76.7104 54 -76.7144 55 -76.5432
56 -76.5493 57 -76.7158 58 -76.7112 59 -39.7986 60 -40.0184
61 -40.0518 62 -39.7434 63 -40.2331 64 -40.0487 65 -40.0229
66 -40.1965 67 -39.7131 68 -40.0227 69 -40.0488 70 -39.7076
71 -40.0514 72 -40.0190 73 -38.6660 74 -68.4384 75 -80.9235
76 -80.5969 77 -80.5954 78 -80.9737 79 -80.0418 80 -79.8080
E-fermi : -0.5274 XC(G=0): -5.5663 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2601 2.00000
2 -25.2258 2.00000
3 -24.6427 2.00000
4 -24.6251 2.00000
5 -24.2727 2.00000
6 -21.4533 2.00000
7 -21.4101 2.00000
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9 -20.9528 2.00000
10 -20.9214 2.00000
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14 -20.7793 2.00000
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16 -20.7040 2.00000
17 -20.6074 2.00000
18 -20.5808 2.00000
19 -20.5396 2.00000
20 -20.4802 2.00000
21 -20.4189 2.00000
22 -20.2044 2.00000
23 -16.4843 2.00000
24 -12.0987 2.00000
25 -11.4335 2.00000
26 -11.1105 2.00000
27 -11.0226 2.00000
28 -10.7291 2.00000
29 -10.7138 2.00000
30 -10.4745 2.00000
31 -10.4096 2.00000
32 -10.2106 2.00000
33 -10.1824 2.00000
34 -10.0750 2.00000
35 -10.0583 2.00000
36 -9.9710 2.00000
37 -9.9675 2.00000
38 -9.8286 2.00000
39 -9.7950 2.00000
40 -9.7789 2.00000
41 -9.5000 2.00000
42 -9.4612 2.00000
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44 -9.3682 2.00000
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46 -9.1200 2.00000
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48 -8.8969 2.00000
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50 -8.6735 2.00000
51 -8.6127 2.00000
52 -8.4820 2.00000
53 -8.4293 2.00000
54 -8.2327 2.00000
55 -8.1389 2.00000
56 -8.0351 2.00000
57 -7.9122 2.00000
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60 -7.5446 2.00000
61 -7.4658 2.00000
62 -7.4321 2.00000
63 -7.3668 2.00000
64 -7.3456 2.00000
65 -7.1218 2.00000
66 -7.0537 2.00000
67 -6.9831 2.00000
68 -6.8816 2.00000
69 -6.8700 2.00000
70 -6.7792 2.00000
71 -6.7207 2.00000
72 -6.6630 2.00000
73 -6.6521 2.00000
74 -6.5801 2.00000
75 -6.5724 2.00000
76 -6.5117 2.00000
77 -6.4361 2.00000
78 -6.3363 2.00000
79 -6.1610 2.00000
80 -6.0898 2.00000
81 -6.0303 2.00000
82 -5.9257 2.00000
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84 -5.7796 2.00000
85 -5.6070 2.00000
86 -5.5736 2.00000
87 -5.5136 2.00000
88 -5.4852 2.00000
89 -5.4424 2.00000
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91 -5.3124 2.00000
92 -5.2254 2.00000
93 -5.2006 2.00000
94 -5.1522 2.00000
95 -5.0524 2.00000
96 -4.9206 2.00000
97 -4.9065 2.00000
98 -4.8232 2.00000
99 -4.7597 2.00000
100 -4.7404 2.00000
101 -4.7390 2.00000
102 -4.7272 2.00000
103 -4.5774 2.00000
104 -4.5502 2.00000
105 -4.4962 2.00000
106 -4.4459 2.00000
107 -4.4332 2.00000
108 -4.4080 2.00000
109 -4.4017 2.00000
110 -4.3738 2.00000
111 -4.3702 2.00000
112 -4.3242 2.00000
113 -4.2983 2.00000
114 -4.2698 2.00000
115 -4.2300 2.00000
116 -4.1806 2.00000
117 -4.1520 2.00000
118 -4.1428 2.00000
119 -4.0789 2.00000
120 -3.9611 2.00000
121 -3.9271 2.00000
122 -3.9021 2.00000
123 -3.8340 2.00000
124 -3.8312 2.00000
125 -3.7518 2.00000
126 -3.5265 2.00000
127 -3.4781 2.00000
128 -3.4592 2.00000
129 -3.4505 2.00000
130 -3.3646 2.00000
131 -3.3013 2.00000
132 -3.2708 2.00000
133 -3.2183 2.00000
134 -3.2017 2.00000
135 -3.1871 2.00000
136 -2.9339 2.00000
137 -2.8951 2.00000
138 -2.5640 2.00000
139 -2.4139 2.00000
140 -2.3856 2.00000
141 -2.3417 2.00000
142 -2.3015 2.00000
143 -2.2051 2.00000
144 -2.1726 2.00000
145 -2.0800 2.00000
146 -2.0710 2.00000
147 -2.0548 2.00000
148 -2.0320 2.00000
149 -1.9900 2.00000
150 -1.9810 2.00000
151 -1.9576 2.00000
152 -1.9023 2.00000
153 -1.8495 2.00000
154 -1.8272 2.00000
155 -1.7003 2.00000
156 -1.6833 2.00000
157 -1.5409 2.00000
158 -1.5285 2.00000
159 -1.4052 2.00000
160 -1.1902 2.00003
161 -1.0037 2.00387
162 -0.7346 2.05694
163 -0.4519 0.40903
164 -0.4165 0.20282
165 0.5647 -0.00000
166 0.8889 -0.00000
167 0.8943 -0.00000
168 0.9566 -0.00000
169 0.9633 -0.00000
170 0.9683 -0.00000
171 1.1369 -0.00000
172 1.1645 -0.00000
173 1.1901 -0.00000
174 1.2533 -0.00000
175 1.3022 -0.00000
176 1.4658 -0.00000
177 1.4807 -0.00000
178 1.6296 -0.00000
179 1.7773 -0.00000
180 1.8177 -0.00000
181 1.9478 -0.00000
182 1.9511 -0.00000
183 2.3218 -0.00000
184 2.3276 -0.00000
185 2.4054 -0.00000
186 2.4785 -0.00000
187 2.4893 -0.00000
188 2.5218 -0.00000
189 2.6485 -0.00000
190 2.7004 -0.00000
191 2.7098 -0.00000
192 2.7410 -0.00000
193 2.7738 -0.00000
194 2.7834 -0.00000
195 2.7963 -0.00000
196 3.0674 -0.00000
197 3.0757 -0.00000
198 3.1438 -0.00000
199 3.2335 -0.00000
200 3.4192 -0.00000
201 3.4242 -0.00000
202 3.4311 -0.00000
203 3.4607 -0.00000
204 3.4642 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2562 2.00000
2 -25.2283 2.00000
3 -24.6422 2.00000
4 -24.6247 2.00000
5 -24.2719 2.00000
6 -21.2958 2.00000
7 -21.2941 2.00000
8 -21.2629 2.00000
9 -21.2611 2.00000
10 -21.1831 2.00000
11 -21.1653 2.00000
12 -20.9524 2.00000
13 -20.6928 2.00000
14 -20.6320 2.00000
15 -20.6012 2.00000
16 -20.5992 2.00000
17 -20.5709 2.00000
18 -20.5608 2.00000
19 -20.5587 2.00000
20 -20.5376 2.00000
21 -20.3788 2.00000
22 -20.3448 2.00000
23 -16.4838 2.00000
24 -11.5755 2.00000
25 -11.5619 2.00000
26 -10.9864 2.00000
27 -10.9339 2.00000
28 -10.7740 2.00000
29 -10.6785 2.00000
30 -10.5727 2.00000
31 -10.5554 2.00000
32 -10.5318 2.00000
33 -10.3953 2.00000
34 -10.3320 2.00000
35 -10.2546 2.00000
36 -10.1185 2.00000
37 -10.0542 2.00000
38 -10.0200 2.00000
39 -9.9835 2.00000
40 -9.5910 2.00000
41 -9.5630 2.00000
42 -9.4207 2.00000
43 -9.3648 2.00000
44 -9.2925 2.00000
45 -9.2331 2.00000
46 -9.1315 2.00000
47 -9.1290 2.00000
48 -9.0836 2.00000
49 -9.0516 2.00000
50 -8.5795 2.00000
51 -8.4548 2.00000
52 -8.3963 2.00000
53 -8.1935 2.00000
54 -8.1896 2.00000
55 -8.1100 2.00000
56 -8.0427 2.00000
57 -7.9834 2.00000
58 -7.8120 2.00000
59 -7.6035 2.00000
60 -7.3581 2.00000
61 -7.3201 2.00000
62 -7.2674 2.00000
63 -7.2608 2.00000
64 -7.1719 2.00000
65 -7.1429 2.00000
66 -7.1222 2.00000
67 -7.0041 2.00000
68 -6.9014 2.00000
69 -6.8784 2.00000
70 -6.6562 2.00000
71 -6.6120 2.00000
72 -6.5081 2.00000
73 -6.4163 2.00000
74 -6.3921 2.00000
75 -6.2873 2.00000
76 -6.1454 2.00000
77 -5.9627 2.00000
78 -5.8372 2.00000
79 -5.8064 2.00000
80 -5.7911 2.00000
81 -5.7439 2.00000
82 -5.7240 2.00000
83 -5.6441 2.00000
84 -5.6322 2.00000
85 -5.5957 2.00000
86 -5.5018 2.00000
87 -5.4313 2.00000
88 -5.4072 2.00000
89 -5.2500 2.00000
90 -5.2064 2.00000
91 -5.1945 2.00000
92 -5.1754 2.00000
93 -5.1136 2.00000
94 -5.1034 2.00000
95 -5.0951 2.00000
96 -4.9627 2.00000
97 -4.9433 2.00000
98 -4.9261 2.00000
99 -4.8892 2.00000
100 -4.8390 2.00000
101 -4.7702 2.00000
102 -4.7479 2.00000
103 -4.7252 2.00000
104 -4.6877 2.00000
105 -4.6575 2.00000
106 -4.6282 2.00000
107 -4.5617 2.00000
108 -4.5004 2.00000
109 -4.4333 2.00000
110 -4.3810 2.00000
111 -4.3667 2.00000
112 -4.3484 2.00000
113 -4.3082 2.00000
114 -4.2969 2.00000
115 -4.2497 2.00000
116 -4.2318 2.00000
117 -4.1998 2.00000
118 -4.1035 2.00000
119 -4.0804 2.00000
120 -4.0362 2.00000
121 -3.9735 2.00000
122 -3.9534 2.00000
123 -3.8508 2.00000
124 -3.8049 2.00000
125 -3.7226 2.00000
126 -3.6915 2.00000
127 -3.6460 2.00000
128 -3.6356 2.00000
129 -3.5725 2.00000
130 -3.5588 2.00000
131 -3.4398 2.00000
132 -3.3942 2.00000
133 -3.2285 2.00000
134 -3.1943 2.00000
135 -3.1047 2.00000
136 -3.0790 2.00000
137 -3.0063 2.00000
138 -3.0044 2.00000
139 -2.8474 2.00000
140 -2.8304 2.00000
141 -2.8210 2.00000
142 -2.7747 2.00000
143 -2.6651 2.00000
144 -2.6174 2.00000
145 -2.5589 2.00000
146 -2.4631 2.00000
147 -2.3953 2.00000
148 -2.3406 2.00000
149 -2.1551 2.00000
150 -2.0713 2.00000
151 -2.0677 2.00000
152 -1.9714 2.00000
153 -1.9557 2.00000
154 -1.9225 2.00000
155 -1.9103 2.00000
156 -1.7818 2.00000
157 -1.7737 2.00000
158 -1.6901 2.00000
159 -1.6649 2.00000
160 -1.6079 2.00000
161 -1.5940 2.00000
162 -1.4545 2.00000
163 -1.4454 2.00000
164 -0.4506 0.40044
165 0.6292 -0.00000
166 0.6344 -0.00000
167 1.1034 -0.00000
168 1.1050 -0.00000
169 1.8014 -0.00000
170 1.8092 -0.00000
171 1.8646 -0.00000
172 1.8727 -0.00000
173 1.8921 -0.00000
174 1.8982 -0.00000
175 2.0511 -0.00000
176 2.0549 -0.00000
177 2.2478 -0.00000
178 2.2578 -0.00000
179 2.4405 -0.00000
180 2.4505 -0.00000
181 2.5192 -0.00000
182 2.5251 -0.00000
183 2.6190 -0.00000
184 2.6319 -0.00000
185 2.6427 -0.00000
186 2.6556 -0.00000
187 2.6579 -0.00000
188 2.6683 -0.00000
189 2.8593 -0.00000
190 2.8604 -0.00000
191 2.8932 -0.00000
192 2.9003 -0.00000
193 3.0710 -0.00000
194 3.0891 -0.00000
195 3.5951 -0.00000
196 3.5995 -0.00000
197 3.6653 -0.00000
198 3.6794 -0.00000
199 3.7476 -0.00000
200 3.7504 -0.00000
201 3.7635 -0.00000
202 3.7698 -0.00000
203 3.8784 -0.00000
204 3.8978 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2595 2.00000
2 -25.2251 2.00000
3 -24.6424 2.00000
4 -24.6250 2.00000
5 -24.2725 2.00000
6 -21.4364 2.00000
7 -21.4279 2.00000
8 -21.3462 2.00000
9 -20.9520 2.00000
10 -20.9211 2.00000
11 -20.9204 2.00000
12 -20.9165 2.00000
13 -20.9163 2.00000
14 -20.7792 2.00000
15 -20.7461 2.00000
16 -20.7082 2.00000
17 -20.6079 2.00000
18 -20.5795 2.00000
19 -20.5340 2.00000
20 -20.4583 2.00000
21 -20.4390 2.00000
22 -20.2058 2.00000
23 -16.4842 2.00000
24 -11.8487 2.00000
25 -11.8201 2.00000
26 -11.2200 2.00000
27 -11.1928 2.00000
28 -10.6265 2.00000
29 -10.5603 2.00000
30 -10.2899 2.00000
31 -10.1818 2.00000
32 -10.0747 2.00000
33 -10.0704 2.00000
34 -10.0100 2.00000
35 -9.9648 2.00000
36 -9.9078 2.00000
37 -9.8872 2.00000
38 -9.8641 2.00000
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40 -9.8050 2.00000
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57 -8.0038 2.00000
58 -7.9618 2.00000
59 -7.7148 2.00000
60 -7.4873 2.00000
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62 -7.3863 2.00000
63 -7.2350 2.00000
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68 -6.7789 2.00000
69 -6.7074 2.00000
70 -6.6545 2.00000
71 -6.6377 2.00000
72 -6.5901 2.00000
73 -6.5837 2.00000
74 -6.5709 2.00000
75 -6.5556 2.00000
76 -6.5271 2.00000
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80 -6.1342 2.00000
81 -6.0141 2.00000
82 -5.9035 2.00000
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84 -5.8332 2.00000
85 -5.8037 2.00000
86 -5.5519 2.00000
87 -5.5378 2.00000
88 -5.4953 2.00000
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90 -5.2718 2.00000
91 -5.2011 2.00000
92 -5.1784 2.00000
93 -5.1616 2.00000
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95 -5.1512 2.00000
96 -5.1318 2.00000
97 -5.0869 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27730.56840-33111.71834 27102.81755 49.58732 -45.16108 -157.96134
Hartree 32141.65738-26843.84716 31141.94776 44.39064 -47.83508 -98.06167
E(xc) -1327.80962 -1329.45970 -1327.27883 0.03509 0.04233 -0.21330
Local -64114.00289 55676.04140-62477.84422 -103.87710 94.15556 230.69667
n-local 898.63970 906.77707 907.73719 -1.42016 0.16005 -0.19499
augment -27.57748 -17.16227 -25.01348 0.44162 0.12206 5.50598
Kinetic 4551.03791 4556.22641 4512.94720 10.40955 -1.69168 18.68179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9299486 -18.5859316 -20.1301768 -0.4330373 -0.2078476 -1.5468646
in kB -2.2319094 -14.1579671 -15.3343070 -0.3298693 -0.1583294 -1.1783352
external PRESSURE = -10.5747279 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.616E+03 0.505E+02 -.494E+02 -.636E+03 -.566E+02 0.236E+02 0.208E+02 0.614E+01 -.954E-04 0.182E-02 -.232E-03
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.654E+01 -.684E-04 0.124E-02 -.141E-03
-.473E+02 -.451E+03 0.725E+01 0.698E+02 0.471E+03 -.136E+02 -.225E+02 -.208E+02 0.639E+01 -.163E-03 -.311E-02 -.392E-03
0.691E+01 -.204E+03 -.137E+02 -.994E+01 0.197E+03 -.339E+01 0.304E+01 0.643E+01 0.171E+02 -.333E-04 -.332E-02 0.200E-03
0.260E+02 0.619E+03 0.505E+02 -.498E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.649E+01 -.729E-04 0.110E-02 -.676E-04
0.259E+02 0.615E+03 -.506E+02 -.495E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.606E+01 -.750E-04 0.167E-02 0.431E-03
0.403E+02 -.851E+02 0.316E+02 -.455E+02 0.860E+02 -.361E+02 0.513E+01 -.842E+00 0.452E+01 -.277E-04 -.502E-03 -.261E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.807E+00 -.466E+01 -.557E-04 0.304E-03 -.381E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 -.357E-04 0.185E-03 0.397E-05
0.421E+02 -.851E+02 -.289E+02 -.472E+02 0.862E+02 0.334E+02 0.513E+01 -.103E+01 -.450E+01 0.650E-04 -.491E-03 -.648E-04
0.447E+02 -.117E+03 -.169E+02 -.508E+02 0.123E+03 0.166E+02 0.608E+01 -.552E+01 0.315E+00 -.317E-04 -.578E-03 0.420E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.827E+00 -.471E+01 0.159E-04 0.176E-03 -.934E-06
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.299E-04 0.296E-03 0.611E-04
-.429E+02 -.116E+03 0.174E+02 0.489E+02 0.121E+03 -.172E+02 -.603E+01 -.546E+01 -.234E+00 0.326E-04 -.573E-03 -.123E-04
0.381E+02 -.818E+02 0.300E+02 -.433E+02 0.828E+02 -.344E+02 0.517E+01 -.931E+00 0.440E+01 -.432E-04 -.467E-03 -.391E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 -.347E-04 0.301E-03 -.208E-04
-.416E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.838E+00 0.471E+01 0.824E-05 0.182E-03 -.316E-04
0.348E+02 -.845E+02 -.330E+02 -.398E+02 0.855E+02 0.374E+02 0.505E+01 -.924E+00 -.443E+01 -.547E-04 -.487E-03 -.147E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 -.799E-05 0.175E-03 -.235E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.716E-04 0.297E-03 0.931E-04
0.102E+02 -.141E+03 -.799E+01 -.107E+02 0.148E+03 0.844E+01 0.544E+00 -.677E+01 -.442E+00 -.415E-04 -.138E-02 0.684E-04
0.696E+01 -.487E+03 -.622E+01 -.647E+01 0.484E+03 0.591E+01 -.481E+00 0.311E+01 0.322E+00 -.414E-04 -.387E-02 0.138E-03
-.207E+03 -.746E+03 -.520E+02 0.248E+03 0.759E+03 0.454E+02 -.412E+02 -.131E+02 0.656E+01 0.284E-04 -.421E-02 0.550E-03
-.530E+02 -.772E+03 0.323E+03 0.639E+02 0.790E+03 -.366E+03 -.110E+02 -.183E+02 0.430E+02 -.113E-03 -.390E-02 -.691E-03
0.512E+02 -.778E+03 -.325E+03 -.612E+02 0.796E+03 0.368E+03 0.101E+02 -.183E+02 -.431E+02 0.290E-03 -.368E-02 0.555E-03
0.203E+03 -.745E+03 0.564E+02 -.244E+03 0.757E+03 -.509E+02 0.409E+02 -.126E+02 -.558E+01 0.301E-04 -.439E-02 -.241E-03
0.196E+03 -.700E+03 -.193E+03 -.208E+03 0.706E+03 0.204E+03 0.123E+02 -.560E+01 -.115E+02 -.581E-02 -.601E-03 0.636E-02
-.208E+03 -.680E+03 0.210E+03 0.220E+03 0.683E+03 -.222E+03 -.125E+02 -.279E+01 0.116E+02 0.607E-02 0.460E-04 -.588E-02
-----------------------------------------------------------------------------------------------
-.743E+02 -.807E+00 0.735E+00 0.853E-13 -.455E-12 -.284E-13 0.743E+02 0.809E+00 -.760E+00 -.468E-03 -.398E-01 0.675E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49705 7.76657 0.68752 0.001451 0.000904 -0.001962
6.49866 9.75146 4.81981 0.001806 0.002942 0.006393
0.74864 7.76724 2.09363 0.001226 0.002702 0.004099
0.75080 9.69807 3.44725 0.000234 0.007922 -0.002249
6.53991 13.69313 4.71241 0.005956 0.012858 0.015988
0.79237 13.60480 3.34777 -0.022110 -0.007441 -0.021469
6.50865 11.60014 0.70334 0.007196 0.012451 -0.008435
6.46968 5.79607 4.78957 0.000410 -0.001589 0.004079
0.75982 11.60428 2.09279 -0.004072 0.004914 0.003815
0.72258 5.77963 3.40552 0.000954 -0.001687 -0.003059
2.64738 16.64608 5.64690 0.025737 -0.012115 0.070789
6.49633 7.78300 6.11501 0.000380 0.002336 -0.002998
6.50648 9.70063 10.17581 0.000350 0.008741 0.006748
0.74977 7.78491 7.51106 0.002719 0.005589 0.004186
0.75817 9.75809 8.80094 0.000759 0.004826 -0.008913
6.50972 13.59622 10.28095 0.006694 -0.003269 0.022075
0.75435 13.69112 8.91455 0.006225 0.116674 -0.067613
6.51168 11.74870 6.10203 -0.000757 -0.002658 0.004935
6.46927 5.77716 10.21648 0.000411 -0.001711 0.003259
0.75596 11.75441 7.51365 -0.000306 -0.018140 -0.014024
0.72207 5.79637 8.83245 0.000620 -0.000742 -0.005172
2.66398 7.76538 0.68773 0.001940 0.000977 0.001136
2.66949 9.74800 4.81652 -0.004604 0.005533 0.009788
4.58054 7.76388 2.09139 -0.000555 0.002523 0.004593
4.58588 9.69408 3.44388 -0.001662 0.010676 -0.005010
2.72517 13.65161 4.69326 -0.007506 0.043652 0.031869
4.63761 13.59805 3.33075 0.022025 -0.009176 -0.025477
2.67229 11.59620 0.71051 -0.004556 -0.001039 0.004175
2.63932 5.79385 4.78908 0.000656 0.001854 0.005439
4.59496 11.59786 2.08537 0.010663 0.004240 -0.009677
4.55461 5.77688 3.40336 -0.000194 -0.003075 -0.002553
2.66617 7.78066 6.11498 0.001852 0.007644 -0.006576
2.67031 9.70044 10.17862 0.000132 0.000892 0.004742
4.58133 7.78528 7.51320 0.002059 0.003613 0.004591
4.58822 9.75626 8.80666 -0.000641 -0.005906 -0.005021
2.66038 13.58854 10.29504 0.016593 -0.005910 0.021402
4.57189 13.64863 8.93635 0.015584 0.012274 -0.007359
2.67502 11.73792 6.11047 -0.000609 -0.026110 0.006278
2.63663 5.77592 10.21742 0.000772 -0.001454 0.003019
4.59469 11.74244 7.50706 -0.003228 -0.017553 -0.004673
4.55288 5.79619 8.83388 0.001576 -0.000452 -0.006264
4.63144 16.66487 8.03070 -0.102937 0.017441 -0.048099
2.78898 15.02764 5.61382 -0.041005 -0.093975 -0.029224
0.85389 14.93076 2.30791 0.006714 0.001146 0.011372
2.55507 4.49888 5.86930 0.001415 0.002431 -0.003345
0.63782 4.47145 2.34105 0.000793 0.000424 0.002762
2.76597 14.90647 0.49955 0.000611 -0.001035 -0.008535
0.86295 15.10467 8.04209 0.035191 -0.183468 0.079645
2.55325 4.46845 0.44535 0.000695 0.000027 -0.003087
0.63928 4.50458 7.74826 0.001318 -0.000043 0.003000
6.45824 15.08819 5.60722 -0.023712 -0.030708 -0.009572
4.70189 14.91250 2.28155 0.005567 0.002125 0.014406
6.38623 4.50256 5.87143 0.000709 -0.000532 -0.003362
4.47067 4.46781 2.33989 0.000155 0.000766 0.003379
6.60510 14.92129 0.48124 0.000138 0.009048 -0.009194
4.53310 15.04391 8.04920 0.009754 -0.075222 0.022847
6.38666 4.47027 0.44509 0.000250 -0.000239 -0.003492
4.47031 4.50513 7.74894 0.001149 0.000183 0.003447
0.08961 15.01979 1.65411 -0.006499 -0.002165 0.001752
7.14711 4.41990 6.52360 0.002777 -0.000376 -0.000468
1.39655 4.38387 1.68899 0.002846 0.000207 -0.001870
2.00255 15.02196 1.14915 -0.005844 0.005392 0.009829
0.12135 15.73929 8.02180 -0.091387 0.058767 0.010038
7.14461 4.38548 1.09869 0.002893 0.000277 0.000070
1.40055 4.42028 7.09703 0.002698 -0.000364 -0.000889
7.20222 15.72375 5.61688 0.014813 0.019955 -0.011844
3.92691 15.01412 1.64106 -0.007356 0.002324 0.001954
3.31535 4.41604 6.52190 0.003323 0.001464 0.000080
5.22879 4.38158 1.68685 0.002536 0.001283 0.000034
5.83901 15.02357 1.13484 -0.003484 -0.000502 -0.001753
3.31213 4.38183 1.09748 0.002748 0.000753 0.001016
5.23168 4.42216 7.09749 0.002960 -0.000512 -0.000523
3.51103 18.35739 6.93663 -0.015505 0.102025 0.017451
3.59618 17.32501 6.86834 0.007278 -0.124038 0.016214
6.18999 17.02482 7.81958 0.035202 0.003184 -0.016996
2.99809 17.22362 4.20180 0.004547 0.043125 -0.041426
4.30713 17.25033 9.48011 0.003599 0.003646 0.032358
1.07526 16.98607 5.82232 0.023957 -0.017814 -0.046610
3.24239 20.09422 7.22370 -0.018739 0.021805 0.013923
4.43005 20.14591 6.12484 0.053652 0.076489 -0.040182
-----------------------------------------------------------------------------------
total drift: -0.033578 -0.037151 -0.024568
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4195427456 eV
energy without entropy= -444.3984352034 energy(sigma->0) = -444.41250690
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.928 0.150 1.787
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.928 0.151 1.788
17 0.705 0.923 0.160 1.788
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.699
21 0.706 0.916 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 0.926 0.057 1.707
25 0.723 0.931 0.062 1.717
26 0.704 0.918 0.164 1.786
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.931 0.152 1.792
37 0.704 0.919 0.165 1.788
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.070
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
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 4.192
48 1.245 2.939 0.010 4.194
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
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 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.218
57 1.247 2.931 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 0.143
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 0.147 0.006 0.000 0.153
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 0.136 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 0.146 0.004 0.000 0.150
74 0.959 2.265 0.008 3.231
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.504 3.556 0.004 5.063
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.39 5.00 177.22
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 802.503
User time (sec): 800.707
System time (sec): 1.796
Elapsed time (sec): 802.756
Maximum memory used (kb): 1581996.
Average memory used (kb): N/A
Minor page faults: 187440
Major page faults: 0
Voluntary context switches: 10403