iterations/neb0_image04_iter64_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 22:30:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 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 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.522- 76 1.58 78 1.62 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.37 27 2.37 38 2.39
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.36 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.604 0.660 0.738- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.353 0.593 0.520- 26 1.64 11 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.752- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 42 1.65 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.027 0.623 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.623 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.746 0.655- 79 1.01
74 0.471 0.686 0.628- 11 1.69 42 1.70
75 0.805 0.675 0.720- 42 1.60
76 0.363 0.679 0.385- 11 1.58
77 0.557 0.680 0.874- 42 1.60
78 0.132 0.669 0.547- 11 1.62
79 0.416 0.785 0.676- 73 1.01
80 0.587 0.742 0.520-
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)
0.848417120 0.307161590 0.063003960
0.848626550 0.385283620 0.444916170
0.098413580 0.307044220 0.193187920
0.098474070 0.383332750 0.318046080
0.856283380 0.541075950 0.436815650
0.102782700 0.537340730 0.306874740
0.850030200 0.458898970 0.064396220
0.845202420 0.229288400 0.442197480
0.099222970 0.458423230 0.192645000
0.095082720 0.228539940 0.313979340
0.337867790 0.658209110 0.521611630
0.848884180 0.307687250 0.564539930
0.849321080 0.383873600 0.938977630
0.099020440 0.308266870 0.693835460
0.099362890 0.386440920 0.812114230
0.851015620 0.537827220 0.949207790
0.101509070 0.541652220 0.824520940
0.849998430 0.464044790 0.562830010
0.845126820 0.228451930 0.942615380
0.099064220 0.465132750 0.693246280
0.095252630 0.229415450 0.814708470
0.348275320 0.306996120 0.062986590
0.348760540 0.385389160 0.444606220
0.598253450 0.307125750 0.193203630
0.598919190 0.383511280 0.317877440
0.353608460 0.539940760 0.434044850
0.606870650 0.538175700 0.308351420
0.350604820 0.458046510 0.066846670
0.345141110 0.229245590 0.442050280
0.601791460 0.458892350 0.193401390
0.595158060 0.228587860 0.314012830
0.348627010 0.307775230 0.564057410
0.349088550 0.383600410 0.939282110
0.598523370 0.307931130 0.693485910
0.599080690 0.385864150 0.812228350
0.350387880 0.536688740 0.952225490
0.598331760 0.540064920 0.823866280
0.348890920 0.463670600 0.563450830
0.345070880 0.228399730 0.942728740
0.599423420 0.464204060 0.692465810
0.595032440 0.229255710 0.814706040
0.603872610 0.660071980 0.738227180
0.352602620 0.593414680 0.520081000
0.111029840 0.589718400 0.211844170
0.334109430 0.178004930 0.541175980
0.083796800 0.176887350 0.215984110
0.362793800 0.588850340 0.047526840
0.124468340 0.598586210 0.752316200
0.333937320 0.176883200 0.041083400
0.084145910 0.178542750 0.714565060
0.854552980 0.593585160 0.527235920
0.614377360 0.589962930 0.211760270
0.833969410 0.178081310 0.541412220
0.584094480 0.176954630 0.215949390
0.861753780 0.589992280 0.044731690
0.593998280 0.595162640 0.743126230
0.833981510 0.176930380 0.040990610
0.584079170 0.178316170 0.714741560
0.011260850 0.593450890 0.151442150
0.933216990 0.174669260 0.601529780
0.182790880 0.173250170 0.155875390
0.262133250 0.593913810 0.106480220
0.026757210 0.622582460 0.736691070
0.932968680 0.173340650 0.101146730
0.183510960 0.174908080 0.654611100
0.938108460 0.622619430 0.517866520
0.513012010 0.594067560 0.152591950
0.433315840 0.174438400 0.601250420
0.683041220 0.173390000 0.155763450
0.761621420 0.594215200 0.104853330
0.432936580 0.173329260 0.101224720
0.683400000 0.174805040 0.654693270
0.434273690 0.746247680 0.655128560
0.471157100 0.685675930 0.627711140
0.805422900 0.674600590 0.719758070
0.363375810 0.678886530 0.385108580
0.557427720 0.679877190 0.874180870
0.132484140 0.668585240 0.547203610
0.416061060 0.784900570 0.675908800
0.587403390 0.741977780 0.520331270
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)
0.84841712 0.30716159 0.06300396
0.84862655 0.38528362 0.44491617
0.09841358 0.30704422 0.19318792
0.09847407 0.38333275 0.31804608
0.85628338 0.54107595 0.43681565
0.10278270 0.53734073 0.30687474
0.85003020 0.45889897 0.06439622
0.84520242 0.22928840 0.44219748
0.09922297 0.45842323 0.19264500
0.09508272 0.22853994 0.31397934
0.33786779 0.65820911 0.52161163
0.84888418 0.30768725 0.56453993
0.84932108 0.38387360 0.93897763
0.09902044 0.30826687 0.69383546
0.09936289 0.38644092 0.81211423
0.85101562 0.53782722 0.94920779
0.10150907 0.54165222 0.82452094
0.84999843 0.46404479 0.56283001
0.84512682 0.22845193 0.94261538
0.09906422 0.46513275 0.69324628
0.09525263 0.22941545 0.81470847
0.34827532 0.30699612 0.06298659
0.34876054 0.38538916 0.44460622
0.59825345 0.30712575 0.19320363
0.59891919 0.38351128 0.31787744
0.35360846 0.53994076 0.43404485
0.60687065 0.53817570 0.30835142
0.35060482 0.45804651 0.06684667
0.34514111 0.22924559 0.44205028
0.60179146 0.45889235 0.19340139
0.59515806 0.22858786 0.31401283
0.34862701 0.30777523 0.56405741
0.34908855 0.38360041 0.93928211
0.59852337 0.30793113 0.69348591
0.59908069 0.38586415 0.81222835
0.35038788 0.53668874 0.95222549
0.59833176 0.54006492 0.82386628
0.34889092 0.46367060 0.56345083
0.34507088 0.22839973 0.94272874
0.59942342 0.46420406 0.69246581
0.59503244 0.22925571 0.81470604
0.60387261 0.66007198 0.73822718
0.35260262 0.59341468 0.52008100
0.11102984 0.58971840 0.21184417
0.33410943 0.17800493 0.54117598
0.08379680 0.17688735 0.21598411
0.36279380 0.58885034 0.04752684
0.12446834 0.59858621 0.75231620
0.33393732 0.17688320 0.04108340
0.08414591 0.17854275 0.71456506
0.85455298 0.59358516 0.52723592
0.61437736 0.58996293 0.21176027
0.83396941 0.17808131 0.54141222
0.58409448 0.17695463 0.21594939
0.86175378 0.58999228 0.04473169
0.59399828 0.59516264 0.74312623
0.83398151 0.17693038 0.04099061
0.58407917 0.17831617 0.71474156
0.01126085 0.59345089 0.15144215
0.93321699 0.17466926 0.60152978
0.18279088 0.17325017 0.15587539
0.26213325 0.59391381 0.10648022
0.02675721 0.62258246 0.73669107
0.93296868 0.17334065 0.10114673
0.18351096 0.17490808 0.65461110
0.93810846 0.62261943 0.51786652
0.51301201 0.59406756 0.15259195
0.43331584 0.17443840 0.60125042
0.68304122 0.17339000 0.15576345
0.76162142 0.59421520 0.10485333
0.43293658 0.17332926 0.10122472
0.68340000 0.17480504 0.65469327
0.43427369 0.74624768 0.65512856
0.47115710 0.68567593 0.62771114
0.80542290 0.67460059 0.71975807
0.36337581 0.67888653 0.38510858
0.55742772 0.67987719 0.87418087
0.13248414 0.66858524 0.54720361
0.41606106 0.78490057 0.67590880
0.58740339 0.74197778 0.52033127
position of ions in cartesian coordinates (Angst):
6.50150523 7.77923586 0.68279030
6.50311012 9.75777002 4.82167221
0.75415310 7.77626332 2.09362772
0.75461665 9.70836189 3.44674806
6.56178517 13.70339772 4.73388477
0.78763411 13.60879880 3.32568134
6.51386643 11.62216709 0.69787858
6.47687066 5.80700388 4.79220906
0.76035554 11.61011841 2.08774395
0.72862839 5.78804823 3.40267574
2.58911466 16.66993556 5.65284085
6.50508436 7.79254883 6.11806600
6.50843237 9.72205957 10.17594471
0.75880353 7.80722840 7.51927528
0.76142776 9.78708003 8.80109306
6.52141780 13.62111974 10.28681161
0.77787415 13.71799245 8.93554780
6.51362297 11.75249116 6.09953515
6.47629133 5.78581927 10.21536795
0.75913902 11.78004505 7.51289018
0.72993043 5.81022157 8.82920751
2.66886860 7.77504513 0.68260205
2.67258689 9.76044294 4.81831320
4.58447601 7.77832817 2.09379797
4.58957764 9.71288338 3.44492047
2.70973699 13.67464768 4.70385689
4.65051048 13.62994541 3.34168451
2.68671980 11.60057752 0.72443474
2.64485084 5.80591966 4.79061382
4.61158814 11.62199943 2.09594115
4.56075573 5.78926186 3.40303868
2.67156364 7.79477703 6.11283681
2.67510047 9.71514070 10.17924444
4.58654444 7.79872538 7.51548711
4.59081524 9.77247264 8.80232981
2.68505736 13.59228637 10.31951521
4.58507611 13.67779218 8.92845308
2.67358601 11.74301435 6.10626314
2.64431266 5.78449724 10.21659646
4.59344161 11.75652486 7.50443202
4.55979309 5.80617596 8.82918118
4.62753620 16.71711498 8.00035989
2.70202914 15.02893887 5.63625302
0.85083277 14.93532614 2.29581035
2.56031397 4.50818846 5.86486480
0.64214326 4.47988440 2.34067596
2.78012517 14.91334148 0.51506072
0.95381334 15.15991407 8.15304626
2.55899508 4.47977930 0.44523149
0.64481852 4.52180940 7.74392734
6.54852494 15.03325648 5.71379275
4.70803515 14.94151916 2.29490110
6.39079099 4.51012287 5.86742500
4.47597441 4.48158835 2.34029969
6.60370539 14.94226248 0.48476895
4.55186822 15.07320805 8.05345217
6.39088371 4.48097419 0.44422590
4.47585709 4.51607098 7.74584012
0.08629302 15.02985593 1.64121795
7.15133512 4.42370861 6.51893462
1.40074479 4.38776846 1.68926213
2.00875331 15.04157993 1.15395383
0.20504318 15.76764790 7.98371267
7.14943229 4.39005997 1.09615341
1.40626284 4.42975702 7.09419069
7.18881894 15.76858421 5.61225412
3.93126233 15.04547384 1.65367864
3.32054261 4.41786181 6.51590713
5.23421317 4.39130982 1.68804901
5.83638110 15.04921300 1.13632280
3.31763631 4.38977150 1.09699861
5.23696254 4.42714740 7.09508119
3.32788271 18.89961799 7.09979854
3.61052397 17.36556574 6.80266883
6.17203622 17.08506946 7.80020534
2.78458517 17.19361604 4.17352181
4.27162436 17.21870569 9.47372538
1.01523921 16.93272351 5.93018779
3.18831751 19.87854882 7.32499940
4.50133092 18.79147765 5.63896526
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2351
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) : 0.2090134E+04 (-0.1160967E+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 = 22771.24284807
-Hartree energ DENC = -36952.45452728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65000771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00450212
eigenvalues EBANDS = -538.39652465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.13365887 eV
energy without entropy = 2090.12915674 energy(sigma->0) = 2090.13215816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229988E+04 (-0.2141396E+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 = 22771.24284807
-Hartree energ DENC = -36952.45452728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65000771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01008455
eigenvalues EBANDS = -2768.36963606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.85403922 eV
energy without entropy = -139.84395467 energy(sigma->0) = -139.85067770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3251203E+03 (-0.3209355E+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 = 22771.24284807
-Hartree energ DENC = -36952.45452728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65000771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02962625
eigenvalues EBANDS = -3093.47043636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.97438122 eV
energy without entropy = -464.94475497 energy(sigma->0) = -464.96450581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1271910E+02 (-0.1267051E+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 = 22771.24284807
-Hartree energ DENC = -36952.45452728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65000771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03014105
eigenvalues EBANDS = -3106.18902655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.69348622 eV
energy without entropy = -477.66334516 energy(sigma->0) = -477.68343920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4585800E+00 (-0.4583386E+00)
number of electron 326.0000014 magnetization
augmentation part 12.2471947 magnetization
Broyden mixing:
rms(total) = 0.43006E+01 rms(broyden)= 0.42974E+01
rms(prec ) = 0.44979E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -36952.45452728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65000771
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03019084
eigenvalues EBANDS = -3106.64755673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.15206618 eV
energy without entropy = -478.12187534 energy(sigma->0) = -478.14200256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2959786E+02 (-0.1476849E+02)
number of electron 325.9999938 magnetization
augmentation part 8.4634556 magnetization
Broyden mixing:
rms(total) = 0.37407E+01 rms(broyden)= 0.37383E+01
rms(prec ) = 0.40242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6028
0.6028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37351.81111849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30872142
PAW double counting = 19931.20902459 -19262.44293064
entropy T*S EENTRO = 0.01038596
eigenvalues EBANDS = -2697.95301622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.55421111 eV
energy without entropy = -448.56459707 energy(sigma->0) = -448.55767310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4822756E+01 (-0.2238458E+02)
number of electron 326.0000038 magnetization
augmentation part 9.4246365 magnetization
Broyden mixing:
rms(total) = 0.20438E+01 rms(broyden)= 0.20409E+01
rms(prec ) = 0.21646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7887
1.1651 0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37378.64866522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28121301
PAW double counting = 24100.76934247 -23430.73750368
entropy T*S EENTRO = -0.02355789
eigenvalues EBANDS = -2677.14251765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.37696668 eV
energy without entropy = -453.35340879 energy(sigma->0) = -453.36911405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6087094E+01 (-0.8987216E+00)
number of electron 326.0000038 magnetization
augmentation part 9.4987980 magnetization
Broyden mixing:
rms(total) = 0.12837E+01 rms(broyden)= 0.12834E+01
rms(prec ) = 0.13892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
0.4691 0.9662 2.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37422.56135976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59564419
PAW double counting = 29351.66777896 -28682.18637222
entropy T*S EENTRO = -0.00122627
eigenvalues EBANDS = -2630.92906036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28987317 eV
energy without entropy = -447.28864691 energy(sigma->0) = -447.28946442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3776996E+00 (-0.3614891E+01)
number of electron 325.9999990 magnetization
augmentation part 8.9143797 magnetization
Broyden mixing:
rms(total) = 0.10811E+01 rms(broyden)= 0.10756E+01
rms(prec ) = 0.11434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
2.0625 0.9977 0.4409 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37448.76313760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50943278
PAW double counting = 35169.79036871 -34501.44521019
entropy T*S EENTRO = 0.02749362
eigenvalues EBANDS = -2609.15584323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.91217362 eV
energy without entropy = -446.93966724 energy(sigma->0) = -446.92133816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8195891E+00 (-0.3980963E+00)
number of electron 325.9999987 magnetization
augmentation part 8.9183891 magnetization
Broyden mixing:
rms(total) = 0.10169E+01 rms(broyden)= 0.10166E+01
rms(prec ) = 0.10797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
1.9406 0.9762 0.4684 0.5638 0.5638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37450.30832126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59800726
PAW double counting = 35338.80906174 -34670.22515112
entropy T*S EENTRO = 0.01439020
eigenvalues EBANDS = -2607.10529360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09258450 eV
energy without entropy = -446.10697470 energy(sigma->0) = -446.09738123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1361675E+01 (-0.1613650E+00)
number of electron 325.9999998 magnetization
augmentation part 9.0333491 magnetization
Broyden mixing:
rms(total) = 0.59525E+00 rms(broyden)= 0.59488E+00
rms(prec ) = 0.64693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
1.8576 0.9534 0.9534 0.9622 0.4609 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37450.38379876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10392521
PAW double counting = 34597.63078306 -33928.62572469
entropy T*S EENTRO = 0.01809324
eigenvalues EBANDS = -2605.59890963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73090930 eV
energy without entropy = -444.74900254 energy(sigma->0) = -444.73694038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1761127E+00 (-0.7430263E+00)
number of electron 326.0000029 magnetization
augmentation part 9.4620180 magnetization
Broyden mixing:
rms(total) = 0.79761E+00 rms(broyden)= 0.79139E+00
rms(prec ) = 0.91325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
2.1493 0.8742 0.8742 0.8892 0.8892 0.4662 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37452.96839503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.02475841
PAW double counting = 34284.89405231 -33615.62510538
entropy T*S EENTRO = -0.00070734
eigenvalues EBANDS = -2603.35634722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90702197 eV
energy without entropy = -444.90631463 energy(sigma->0) = -444.90678619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3707105E+00 (-0.1769308E+00)
number of electron 325.9999995 magnetization
augmentation part 9.0290390 magnetization
Broyden mixing:
rms(total) = 0.50475E+00 rms(broyden)= 0.49710E+00
rms(prec ) = 0.53624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8893
2.1786 1.1271 1.1271 0.8527 0.5586 0.5586 0.4546 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37455.03815516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01961135
PAW double counting = 34998.19259819 -34328.91972433
entropy T*S EENTRO = 0.00150353
eigenvalues EBANDS = -2601.91686736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53631151 eV
energy without entropy = -444.53781504 energy(sigma->0) = -444.53681268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1126328E+00 (-0.1863773E+00)
number of electron 326.0000015 magnetization
augmentation part 9.2844464 magnetization
Broyden mixing:
rms(total) = 0.26957E+00 rms(broyden)= 0.26653E+00
rms(prec ) = 0.31134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
2.0720 2.0720 1.0500 0.7821 0.7821 0.6009 0.6009 0.4314 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37455.59627458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96813921
PAW double counting = 34799.05820505 -34129.61163354
entropy T*S EENTRO = -0.04176577
eigenvalues EBANDS = -2601.32507136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42367871 eV
energy without entropy = -444.38191293 energy(sigma->0) = -444.40975678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1529344E+00 (-0.6064595E-01)
number of electron 326.0000008 magnetization
augmentation part 9.2084553 magnetization
Broyden mixing:
rms(total) = 0.86325E+00 rms(broyden)= 0.85957E+00
rms(prec ) = 0.91954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
2.2268 2.2268 0.8211 0.8211 0.9854 0.6217 0.5880 0.4299 0.2361 0.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37452.40347989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12727903
PAW double counting = 34665.76943566 -33996.23118366
entropy T*S EENTRO = -0.07342270
eigenvalues EBANDS = -2604.88996383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57661312 eV
energy without entropy = -444.50319042 energy(sigma->0) = -444.55213889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2229078E+00 (-0.7379623E-01)
number of electron 326.0000017 magnetization
augmentation part 9.3200755 magnetization
Broyden mixing:
rms(total) = 0.45881E+00 rms(broyden)= 0.45649E+00
rms(prec ) = 0.50676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
2.2415 2.2415 0.9799 0.9799 1.0216 0.6256 0.6256 0.5094 0.4449 0.2404
0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37452.11384866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15813433
PAW double counting = 34653.55887635 -33983.98629701
entropy T*S EENTRO = -0.05764904
eigenvalues EBANDS = -2605.03764360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35370536 eV
energy without entropy = -444.29605631 energy(sigma->0) = -444.33448901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.7611111E-02 (-0.6085020E-01)
number of electron 326.0000006 magnetization
augmentation part 9.1688255 magnetization
Broyden mixing:
rms(total) = 0.80818E-01 rms(broyden)= 0.69421E-01
rms(prec ) = 0.73421E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
2.1712 2.1289 2.1289 0.8745 0.8745 0.9658 0.6137 0.5522 0.5522 0.4353
0.2421 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37450.22148267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21068240
PAW double counting = 34729.62195089 -34060.07985543
entropy T*S EENTRO = -0.02372311
eigenvalues EBANDS = -2606.97838862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34609424 eV
energy without entropy = -444.32237114 energy(sigma->0) = -444.33818654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9861994E-01 (-0.2485099E-01)
number of electron 326.0000001 magnetization
augmentation part 9.1067533 magnetization
Broyden mixing:
rms(total) = 0.23068E+00 rms(broyden)= 0.22897E+00
rms(prec ) = 0.25527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9535
2.3464 2.3464 1.1592 0.9895 0.9895 1.0455 1.0455 0.6071 0.6071 0.5072
0.4307 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37448.88459702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28688396
PAW double counting = 34863.33102905 -34193.85132123
entropy T*S EENTRO = -0.00460915
eigenvalues EBANDS = -2608.44682207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44471419 eV
energy without entropy = -444.44010503 energy(sigma->0) = -444.44317780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4640004E-01 (-0.1669978E-01)
number of electron 326.0000004 magnetization
augmentation part 9.1397054 magnetization
Broyden mixing:
rms(total) = 0.92283E-01 rms(broyden)= 0.90413E-01
rms(prec ) = 0.99630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
2.3750 1.8991 1.8991 1.0151 1.0151 0.8683 0.8683 0.8009 0.5715 0.5715
0.4437 0.3765 0.2418 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37449.01053991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27540823
PAW double counting = 34790.97928496 -34121.45542556
entropy T*S EENTRO = -0.03738353
eigenvalues EBANDS = -2608.27438060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39831414 eV
energy without entropy = -444.36093061 energy(sigma->0) = -444.38585297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6080957E-02 (-0.1223089E-02)
number of electron 326.0000005 magnetization
augmentation part 9.1575987 magnetization
Broyden mixing:
rms(total) = 0.54935E-01 rms(broyden)= 0.54858E-01
rms(prec ) = 0.60324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
2.5663 2.2897 2.2897 1.0280 1.0280 0.8896 0.8896 0.7345 0.7345 0.5748
0.5748 0.4859 0.4272 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37448.80661629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26385025
PAW double counting = 34795.14071197 -34125.60981134
entropy T*S EENTRO = -0.03211814
eigenvalues EBANDS = -2608.48513382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40439510 eV
energy without entropy = -444.37227696 energy(sigma->0) = -444.39368905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4168925E-02 (-0.3335135E-03)
number of electron 326.0000005 magnetization
augmentation part 9.1555547 magnetization
Broyden mixing:
rms(total) = 0.52412E-01 rms(broyden)= 0.52090E-01
rms(prec ) = 0.59605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
2.7901 2.3992 2.3992 1.0454 1.0454 1.0102 1.0102 0.8652 0.7633 0.7633
0.6007 0.6007 0.4792 0.4258 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37448.49480377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29118639
PAW double counting = 34816.32205854 -34146.79877031
entropy T*S EENTRO = -0.01988862
eigenvalues EBANDS = -2608.83306853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40856402 eV
energy without entropy = -444.38867541 energy(sigma->0) = -444.40193448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1271681E-02 (-0.4188121E-03)
number of electron 326.0000006 magnetization
augmentation part 9.1679542 magnetization
Broyden mixing:
rms(total) = 0.25082E-01 rms(broyden)= 0.24989E-01
rms(prec ) = 0.27815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
2.8083 2.8083 2.4620 1.6786 0.9966 0.9966 0.9647 0.9647 0.7491 0.7491
0.8486 0.5820 0.5820 0.4804 0.4258 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37448.39572543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29904452
PAW double counting = 34811.31141430 -34141.78230576
entropy T*S EENTRO = -0.02225975
eigenvalues EBANDS = -2608.94472587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40983571 eV
energy without entropy = -444.38757596 energy(sigma->0) = -444.40241579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2637190E-02 (-0.3419683E-03)
number of electron 326.0000007 magnetization
augmentation part 9.1822393 magnetization
Broyden mixing:
rms(total) = 0.14597E-01 rms(broyden)= 0.14388E-01
rms(prec ) = 0.16185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.9001 2.9001 2.2070 2.2070 0.9847 0.9847 1.0842 1.0842 0.9855 0.7677
0.7677 0.6937 0.5839 0.5839 0.4807 0.4260 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37448.17338586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28807775
PAW double counting = 34797.33239497 -34127.79595718
entropy T*S EENTRO = -0.02396043
eigenvalues EBANDS = -2609.16436442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41247289 eV
energy without entropy = -444.38851246 energy(sigma->0) = -444.40448608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1240077E-02 (-0.6330806E-04)
number of electron 326.0000007 magnetization
augmentation part 9.1816801 magnetization
Broyden mixing:
rms(total) = 0.15376E-01 rms(broyden)= 0.15364E-01
rms(prec ) = 0.16386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
3.1409 3.1409 1.9673 1.9673 1.9685 0.9910 0.9910 0.9270 0.9270 0.7395
0.7395 0.8384 0.8384 0.5868 0.5868 0.4804 0.4259 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.78555070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28161204
PAW double counting = 34790.14436318 -34120.60751421
entropy T*S EENTRO = -0.02229647
eigenvalues EBANDS = -2609.54904910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41371297 eV
energy without entropy = -444.39141650 energy(sigma->0) = -444.40628082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5575722E-03 (-0.2552691E-04)
number of electron 326.0000007 magnetization
augmentation part 9.1846147 magnetization
Broyden mixing:
rms(total) = 0.13478E-01 rms(broyden)= 0.13437E-01
rms(prec ) = 0.15284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
3.5317 2.6162 2.6162 1.9461 1.9461 1.0129 1.0129 0.9919 0.9919 0.9543
0.7483 0.7483 0.7436 0.7436 0.5854 0.5854 0.4806 0.4259 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.69502378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28325735
PAW double counting = 34792.33627415 -34122.80289277
entropy T*S EENTRO = -0.02471985
eigenvalues EBANDS = -2609.63588791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41427054 eV
energy without entropy = -444.38955069 energy(sigma->0) = -444.40603059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2275299E-03 (-0.3009904E-04)
number of electron 326.0000006 magnetization
augmentation part 9.1795545 magnetization
Broyden mixing:
rms(total) = 0.99615E-02 rms(broyden)= 0.99300E-02
rms(prec ) = 0.10587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
4.4357 2.4180 2.4180 2.1133 2.1133 0.9939 0.9939 1.1318 1.1318 0.9736
0.9736 0.7400 0.7400 0.7915 0.7915 0.5865 0.5865 0.4805 0.4259 0.2417
0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.59295208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28911254
PAW double counting = 34800.45348563 -34130.92363373
entropy T*S EENTRO = -0.02290894
eigenvalues EBANDS = -2609.74232378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41449807 eV
energy without entropy = -444.39158914 energy(sigma->0) = -444.40686176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3104823E-03 (-0.1492723E-04)
number of electron 326.0000007 magnetization
augmentation part 9.1813400 magnetization
Broyden mixing:
rms(total) = 0.73153E-02 rms(broyden)= 0.72407E-02
rms(prec ) = 0.82680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
5.0181 2.3834 2.3834 2.4214 2.1550 1.1636 1.1636 0.9942 0.9942 1.0509
1.0509 0.7500 0.7500 0.8205 0.7176 0.7176 0.5876 0.5876 0.4805 0.4259
0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.49917403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28886093
PAW double counting = 34800.91555327 -34131.38578910
entropy T*S EENTRO = -0.02555072
eigenvalues EBANDS = -2609.83343119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41480856 eV
energy without entropy = -444.38925784 energy(sigma->0) = -444.40629165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2167397E-03 (-0.8465290E-05)
number of electron 326.0000006 magnetization
augmentation part 9.1789327 magnetization
Broyden mixing:
rms(total) = 0.22135E-02 rms(broyden)= 0.21864E-02
rms(prec ) = 0.24430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
5.4065 2.5352 2.1442 2.1442 1.5961 1.5961 1.5791 1.5791 0.9925 0.9925
0.9887 0.9887 0.7484 0.7484 0.7982 0.7254 0.7254 0.5874 0.5874 0.4805
0.4259 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.38887162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28925818
PAW double counting = 34803.42336044 -34133.89522175
entropy T*S EENTRO = -0.02505287
eigenvalues EBANDS = -2609.94321995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41502530 eV
energy without entropy = -444.38997242 energy(sigma->0) = -444.40667434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1253648E-03 (-0.1825628E-05)
number of electron 326.0000006 magnetization
augmentation part 9.1788143 magnetization
Broyden mixing:
rms(total) = 0.19473E-02 rms(broyden)= 0.19354E-02
rms(prec ) = 0.21786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
6.0975 2.7712 2.4677 2.4677 1.8297 1.8297 1.1473 1.1473 0.9890 0.9890
1.2737 0.9606 0.9606 0.9705 0.7497 0.7497 0.6945 0.6945 0.5875 0.5875
0.4805 0.4259 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.31046432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28794223
PAW double counting = 34802.66921948 -34133.14050303
entropy T*S EENTRO = -0.02550903
eigenvalues EBANDS = -2610.02055828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41515066 eV
energy without entropy = -444.38964163 energy(sigma->0) = -444.40664765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6798159E-04 (-0.5698327E-06)
number of electron 326.0000006 magnetization
augmentation part 9.1789700 magnetization
Broyden mixing:
rms(total) = 0.25778E-02 rms(broyden)= 0.25725E-02
rms(prec ) = 0.28579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
6.2856 2.6966 2.5786 2.5786 1.9055 1.9055 1.3754 1.3754 0.9933 0.9933
1.0691 1.0691 0.9174 0.9174 0.7508 0.7508 0.2417 0.4259 0.4805 0.5875
0.5875 0.7660 0.7660 0.6929 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.26677114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28794229
PAW double counting = 34803.27681086 -34133.74781023
entropy T*S EENTRO = -0.02575703
eigenvalues EBANDS = -2610.06435568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41521864 eV
energy without entropy = -444.38946161 energy(sigma->0) = -444.40663297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2418927E-04 (-0.9041424E-06)
number of electron 326.0000006 magnetization
augmentation part 9.1784490 magnetization
Broyden mixing:
rms(total) = 0.19267E-02 rms(broyden)= 0.19249E-02
rms(prec ) = 0.20566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
6.5278 2.4305 2.4305 2.6251 2.4845 2.4845 1.3519 1.3519 1.0666 1.0666
0.9855 0.9855 0.9779 0.9779 0.9574 0.7495 0.7495 0.8436 0.6984 0.6984
0.5875 0.5875 0.4805 0.4259 0.2417 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.23409766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28866918
PAW double counting = 34803.86920101 -34134.34037520
entropy T*S EENTRO = -0.02569393
eigenvalues EBANDS = -2610.09766850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41524283 eV
energy without entropy = -444.38954890 energy(sigma->0) = -444.40667819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1636768E-04 (-0.3106155E-06)
number of electron 326.0000006 magnetization
augmentation part 9.1782028 magnetization
Broyden mixing:
rms(total) = 0.60802E-03 rms(broyden)= 0.59361E-03
rms(prec ) = 0.64131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
6.9852 3.1947 2.5335 2.4174 2.4174 1.9091 1.4470 1.4470 1.1957 1.1957
0.9915 0.9915 0.9379 0.9379 0.9893 0.9893 0.7501 0.7501 0.2417 0.4259
0.4805 0.5874 0.5874 0.7954 0.7271 0.7271 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.20094048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28844174
PAW double counting = 34803.63945359 -34134.11074994
entropy T*S EENTRO = -0.02540911
eigenvalues EBANDS = -2610.13077728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41525920 eV
energy without entropy = -444.38985009 energy(sigma->0) = -444.40678950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1247340E-04 (-0.1982920E-06)
number of electron 326.0000006 magnetization
augmentation part 9.1780080 magnetization
Broyden mixing:
rms(total) = 0.40878E-03 rms(broyden)= 0.40041E-03
rms(prec ) = 0.44141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
7.1233 2.8641 2.7282 2.3974 2.3974 2.3921 1.5967 1.5967 1.2007 1.2007
0.9966 0.9966 0.8911 0.8911 0.9489 0.9489 0.2417 0.7489 0.7489 0.4259
0.4805 0.5875 0.5875 0.8874 0.8508 0.7010 0.7010 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.17759403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28838364
PAW double counting = 34803.61838125 -34134.08979767
entropy T*S EENTRO = -0.02529776
eigenvalues EBANDS = -2610.15406937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41527167 eV
energy without entropy = -444.38997391 energy(sigma->0) = -444.40683909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3812933E-05 (-0.7114182E-07)
number of electron 326.0000006 magnetization
augmentation part 9.1780080 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22771.24284807
-Hartree energ DENC = -37447.16554369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28833261
PAW double counting = 34803.52858581 -34134.00009527
entropy T*S EENTRO = -0.02522257
eigenvalues EBANDS = -2610.16605465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41527549 eV
energy without entropy = -444.39005292 energy(sigma->0) = -444.40686796
--------------------------------------------------------------------------------------------------------
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 -89.8630 2 -89.8937 3 -89.8593 4 -89.8706 5 -90.0061
6 -90.0122 7 -89.7416 8 -90.1977 9 -89.7360 10 -90.1900
11 -90.6194 12 -89.8317 13 -89.8724 14 -89.8415 15 -89.9121
16 -90.0026 17 -89.9756 18 -89.8447 19 -90.1913 20 -89.8506
21 -90.1986 22 -89.8561 23 -89.9085 24 -89.8598 25 -89.8659
26 -90.1105 27 -90.0027 28 -89.7099 29 -90.2002 30 -89.7289
31 -90.1898 32 -89.8403 33 -89.8707 34 -89.8396 35 -89.9135
36 -89.9423 37 -90.1158 38 -89.8615 39 -90.1851 40 -89.8800
41 -90.1978 42 -90.6427 43 -76.6688 44 -76.8130 45 -76.9716
46 -76.9761 47 -76.7387 48 -76.5282 49 -76.9729 50 -76.9742
51 -76.5294 52 -76.7609 53 -76.9672 54 -76.9740 55 -76.8029
56 -76.6901 57 -76.9780 58 -76.9682 59 -40.0022 60 -40.2775
61 -40.3087 62 -39.9495 63 -40.3742 64 -40.3076 65 -40.2801
66 -40.3377 67 -39.9087 68 -40.2838 69 -40.3059 70 -39.9514
71 -40.3060 72 -40.2744 73 -37.1978 74 -69.0405 75 -80.9083
76 -80.5639 77 -80.5876 78 -80.9993 79 -77.3570 80 -78.3160
E-fermi : -0.8911 XC(G=0): -5.5410 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2944 2.00000
2 -25.2296 2.00000
3 -24.6495 2.00000
4 -24.6244 2.00000
5 -21.7119 2.00000
6 -21.6686 2.00000
7 -21.6405 2.00000
8 -21.5950 2.00000
9 -21.1814 2.00000
10 -21.1813 2.00000
11 -21.1781 2.00000
12 -21.1753 2.00000
13 -21.0142 2.00000
14 -20.9965 2.00000
15 -20.9955 2.00000
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17 -20.7685 2.00000
18 -20.7426 2.00000
19 -20.7390 2.00000
20 -20.6815 2.00000
21 -20.6552 2.00000
22 -20.4386 2.00000
23 -15.8111 2.00000
24 -12.3728 2.00000
25 -11.6896 2.00000
26 -11.3742 2.00000
27 -11.3000 2.00000
28 -10.9496 2.00000
29 -10.9393 2.00000
30 -10.7456 2.00000
31 -10.6374 2.00000
32 -10.4497 2.00000
33 -10.4181 2.00000
34 -10.3185 2.00000
35 -10.3074 2.00000
36 -10.2197 2.00000
37 -10.1895 2.00000
38 -10.0823 2.00000
39 -10.0638 2.00000
40 -10.0424 2.00000
41 -9.7424 2.00000
42 -9.6776 2.00000
43 -9.6432 2.00000
44 -9.6297 2.00000
45 -9.4942 2.00000
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48 -9.1630 2.00000
49 -9.0842 2.00000
50 -8.8919 2.00000
51 -8.8542 2.00000
52 -8.7258 2.00000
53 -8.6780 2.00000
54 -8.4826 2.00000
55 -8.3580 2.00000
56 -8.1508 2.00000
57 -8.1098 2.00000
58 -7.9943 2.00000
59 -7.8245 2.00000
60 -7.8073 2.00000
61 -7.6907 2.00000
62 -7.6396 2.00000
63 -7.5952 2.00000
64 -7.5105 2.00000
65 -7.1686 2.00000
66 -7.1135 2.00000
67 -7.0556 2.00000
68 -7.0269 2.00000
69 -6.9790 2.00000
70 -6.9321 2.00000
71 -6.9061 2.00000
72 -6.8721 2.00000
73 -6.8251 2.00000
74 -6.7671 2.00000
75 -6.6833 2.00000
76 -6.5609 2.00000
77 -6.4169 2.00000
78 -6.3285 2.00000
79 -6.2736 2.00000
80 -6.2103 2.00000
81 -5.9693 2.00000
82 -5.8901 2.00000
83 -5.8253 2.00000
84 -5.8120 2.00000
85 -5.7303 2.00000
86 -5.7118 2.00000
87 -5.6960 2.00000
88 -5.6498 2.00000
89 -5.5803 2.00000
90 -5.5662 2.00000
91 -5.4052 2.00000
92 -5.3781 2.00000
93 -5.2542 2.00000
94 -5.1917 2.00000
95 -5.1146 2.00000
96 -5.0294 2.00000
97 -4.9974 2.00000
98 -4.9962 2.00000
99 -4.9904 2.00000
100 -4.9181 2.00000
101 -4.8479 2.00000
102 -4.7950 2.00000
103 -4.7556 2.00000
104 -4.7140 2.00000
105 -4.6967 2.00000
106 -4.6529 2.00000
107 -4.6368 2.00000
108 -4.5935 2.00000
109 -4.5622 2.00000
110 -4.5460 2.00000
111 -4.5057 2.00000
112 -4.4577 2.00000
113 -4.4308 2.00000
114 -4.4162 2.00000
115 -4.3813 2.00000
116 -4.2618 2.00000
117 -4.2146 2.00000
118 -4.1454 2.00000
119 -4.1314 2.00000
120 -4.1057 2.00000
121 -4.0811 2.00000
122 -3.9996 2.00000
123 -3.9323 2.00000
124 -3.7715 2.00000
125 -3.7379 2.00000
126 -3.7336 2.00000
127 -3.7170 2.00000
128 -3.6173 2.00000
129 -3.5484 2.00000
130 -3.5112 2.00000
131 -3.5021 2.00000
132 -3.4595 2.00000
133 -3.4536 2.00000
134 -3.2074 2.00000
135 -3.1671 2.00000
136 -2.6668 2.00000
137 -2.6373 2.00000
138 -2.5861 2.00000
139 -2.4909 2.00000
140 -2.4632 2.00000
141 -2.3438 2.00000
142 -2.3417 2.00000
143 -2.3300 2.00000
144 -2.3092 2.00000
145 -2.2822 2.00000
146 -2.2552 2.00000
147 -2.2526 2.00000
148 -2.2322 2.00000
149 -2.1829 2.00000
150 -2.1341 2.00000
151 -2.1282 2.00000
152 -2.0444 2.00000
153 -1.9780 2.00000
154 -1.9581 2.00000
155 -1.8221 2.00000
156 -1.7700 2.00000
157 -1.6567 2.00000
158 -1.5499 2.00003
159 -1.4519 2.00054
160 -1.2125 2.04546
161 -1.0548 1.98919
162 -0.9833 1.69567
163 -0.8424 0.60144
164 -0.6673 -0.06695
165 0.2956 -0.00000
166 0.6173 -0.00000
167 0.6244 -0.00000
168 0.6883 -0.00000
169 0.6903 -0.00000
170 0.6947 -0.00000
171 0.8727 -0.00000
172 0.8990 -0.00000
173 0.9402 -0.00000
174 0.9799 -0.00000
175 1.0378 -0.00000
176 1.1903 -0.00000
177 1.2066 -0.00000
178 1.3582 -0.00000
179 1.5451 -0.00000
180 1.5685 -0.00000
181 1.6885 -0.00000
182 1.6908 -0.00000
183 2.0530 -0.00000
184 2.0652 -0.00000
185 2.1267 -0.00000
186 2.2054 -0.00000
187 2.2249 -0.00000
188 2.2615 -0.00000
189 2.3912 -0.00000
190 2.4268 -0.00000
191 2.4462 -0.00000
192 2.4718 -0.00000
193 2.4966 -0.00000
194 2.5299 -0.00000
195 2.5383 -0.00000
196 2.7937 -0.00000
197 2.7982 -0.00000
198 2.8618 -0.00000
199 2.9690 -0.00000
200 3.1320 -0.00000
201 3.1523 -0.00000
202 3.1619 -0.00000
203 3.1794 -0.00000
204 3.1872 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2919 2.00000
2 -25.2308 2.00000
3 -24.6489 2.00000
4 -24.6240 2.00000
5 -21.6400 2.00000
6 -21.5553 2.00000
7 -21.5528 2.00000
8 -21.5222 2.00000
9 -21.5197 2.00000
10 -21.4403 2.00000
11 -21.4006 2.00000
12 -20.9947 2.00000
13 -20.8629 2.00000
14 -20.8612 2.00000
15 -20.8467 2.00000
16 -20.8230 2.00000
17 -20.8205 2.00000
18 -20.7932 2.00000
19 -20.7300 2.00000
20 -20.6585 2.00000
21 -20.6189 2.00000
22 -20.5740 2.00000
23 -15.8104 2.00000
24 -11.8440 2.00000
25 -11.8392 2.00000
26 -11.2141 2.00000
27 -11.2025 2.00000
28 -10.9949 2.00000
29 -10.9488 2.00000
30 -10.8397 2.00000
31 -10.8319 2.00000
32 -10.7567 2.00000
33 -10.6329 2.00000
34 -10.5533 2.00000
35 -10.5217 2.00000
36 -10.3678 2.00000
37 -10.3094 2.00000
38 -10.3010 2.00000
39 -10.2519 2.00000
40 -9.7800 2.00000
41 -9.7252 2.00000
42 -9.6893 2.00000
43 -9.5914 2.00000
44 -9.5619 2.00000
45 -9.4550 2.00000
46 -9.3983 2.00000
47 -9.3951 2.00000
48 -9.3541 2.00000
49 -9.3147 2.00000
50 -8.7333 2.00000
51 -8.6850 2.00000
52 -8.6617 2.00000
53 -8.4700 2.00000
54 -8.4666 2.00000
55 -8.3713 2.00000
56 -8.2856 2.00000
57 -8.0716 2.00000
58 -8.0019 2.00000
59 -7.8079 2.00000
60 -7.5544 2.00000
61 -7.5389 2.00000
62 -7.5032 2.00000
63 -7.4529 2.00000
64 -7.3674 2.00000
65 -7.2845 2.00000
66 -7.2028 2.00000
67 -6.9886 2.00000
68 -6.9444 2.00000
69 -6.8721 2.00000
70 -6.8308 2.00000
71 -6.6826 2.00000
72 -6.6448 2.00000
73 -6.5210 2.00000
74 -6.3835 2.00000
75 -6.2385 2.00000
76 -6.0526 2.00000
77 -6.0485 2.00000
78 -5.9973 2.00000
79 -5.9592 2.00000
80 -5.9012 2.00000
81 -5.8708 2.00000
82 -5.8442 2.00000
83 -5.8016 2.00000
84 -5.7385 2.00000
85 -5.6717 2.00000
86 -5.6463 2.00000
87 -5.5515 2.00000
88 -5.4627 2.00000
89 -5.4415 2.00000
90 -5.4198 2.00000
91 -5.3771 2.00000
92 -5.3569 2.00000
93 -5.3178 2.00000
94 -5.2774 2.00000
95 -5.2062 2.00000
96 -5.1688 2.00000
97 -5.0526 2.00000
98 -5.0250 2.00000
99 -4.9998 2.00000
100 -4.9833 2.00000
101 -4.9581 2.00000
102 -4.9161 2.00000
103 -4.9020 2.00000
104 -4.8728 2.00000
105 -4.8631 2.00000
106 -4.7252 2.00000
107 -4.6998 2.00000
108 -4.6725 2.00000
109 -4.5917 2.00000
110 -4.5727 2.00000
111 -4.5190 2.00000
112 -4.4945 2.00000
113 -4.4767 2.00000
114 -4.3642 2.00000
115 -4.3402 2.00000
116 -4.3159 2.00000
117 -4.2895 2.00000
118 -4.2293 2.00000
119 -4.2032 2.00000
120 -4.0914 2.00000
121 -4.0629 2.00000
122 -3.9878 2.00000
123 -3.9739 2.00000
124 -3.9391 2.00000
125 -3.9123 2.00000
126 -3.8556 2.00000
127 -3.8413 2.00000
128 -3.8047 2.00000
129 -3.6949 2.00000
130 -3.6548 2.00000
131 -3.4734 2.00000
132 -3.4225 2.00000
133 -3.3675 2.00000
134 -3.3495 2.00000
135 -3.2671 2.00000
136 -3.2639 2.00000
137 -3.1124 2.00000
138 -3.0973 2.00000
139 -3.0891 2.00000
140 -3.0399 2.00000
141 -2.9121 2.00000
142 -2.8868 2.00000
143 -2.7040 2.00000
144 -2.6417 2.00000
145 -2.4796 2.00000
146 -2.3454 2.00000
147 -2.3391 2.00000
148 -2.2917 2.00000
149 -2.2341 2.00000
150 -2.2151 2.00000
151 -2.1824 2.00000
152 -2.1596 2.00000
153 -2.1179 2.00000
154 -2.0497 2.00000
155 -2.0409 2.00000
156 -1.9406 2.00000
157 -1.9298 2.00000
158 -1.8669 2.00000
159 -1.8557 2.00000
160 -1.7184 2.00000
161 -1.7072 2.00000
162 -1.5481 2.00003
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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
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Total -3.7413870 -21.3758998 -19.1200218 -1.3653918 1.5738210 -1.4285774
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VOLUME and BASIS-vectors are now :
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0.285E+01 -.201E+03 -.168E+02 -.466E+01 0.197E+03 0.323E+00 0.175E+01 0.458E+01 0.164E+02 -.150E-02 0.943E-02 -.292E-02
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0.399E+02 -.850E+02 0.313E+02 -.450E+02 0.859E+02 -.358E+02 0.508E+01 -.884E+00 0.448E+01 0.878E-05 0.832E-03 -.750E-04
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0.422E+02 -.861E+02 -.280E+02 -.474E+02 0.872E+02 0.324E+02 0.516E+01 -.112E+01 -.440E+01 0.476E-04 0.832E-03 -.528E-04
0.483E+02 -.115E+03 -.871E+01 -.543E+02 0.121E+03 0.722E+01 0.605E+01 -.526E+01 0.151E+01 0.161E-03 0.996E-03 -.273E-03
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0.374E+02 -.825E+02 0.297E+02 -.425E+02 0.834E+02 -.340E+02 0.512E+01 -.949E+00 0.435E+01 0.334E-05 0.912E-03 -.720E-04
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-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 0.399E-04 -.376E-03 -.563E-04
0.351E+02 -.850E+02 -.326E+02 -.402E+02 0.860E+02 0.371E+02 0.506E+01 -.965E+00 -.441E+01 -.792E-04 0.837E-03 -.628E-05
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.869E+00 -.470E+01 0.648E-04 -.381E-03 0.624E-04
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0.110E+02 -.586E+02 -.768E+01 -.104E+02 0.550E+02 0.668E+01 -.823E+00 0.560E+01 0.137E+01 0.117E-02 -.746E-03 -.143E-02
0.226E+02 -.475E+03 -.348E+02 -.259E+02 0.486E+03 0.379E+02 0.361E+01 -.998E+01 -.339E+01 0.398E-02 0.888E-02 -.448E-02
-.216E+03 -.754E+03 -.756E+02 0.259E+03 0.768E+03 0.691E+02 -.429E+02 -.142E+02 0.650E+01 -.437E-02 0.702E-02 -.451E-02
-.432E+01 -.758E+03 0.353E+03 0.112E+02 0.777E+03 -.399E+03 -.679E+01 -.187E+02 0.455E+02 0.397E-02 0.834E-02 0.685E-02
0.516E+02 -.780E+03 -.334E+03 -.625E+02 0.797E+03 0.378E+03 0.108E+02 -.164E+02 -.442E+02 -.120E-02 0.500E-02 -.634E-02
0.198E+03 -.744E+03 0.383E+02 -.238E+03 0.756E+03 -.302E+02 0.403E+02 -.113E+02 -.801E+01 0.348E-02 0.717E-02 0.210E-02
0.887E+02 -.850E+03 -.122E+03 -.936E+02 0.892E+03 0.130E+03 0.452E+01 -.430E+02 -.769E+01 0.425E-02 -.653E-02 -.595E-02
-.174E+03 -.835E+03 0.225E+03 0.178E+03 0.843E+03 -.229E+03 -.378E+01 -.912E+01 0.446E+01 -.370E-02 -.306E-02 0.587E-02
-----------------------------------------------------------------------------------------------
-.748E+02 0.477E+02 0.200E+02 -.284E-13 -.114E-11 0.171E-12 0.748E+02 -.477E+02 -.201E+02 0.995E-02 0.859E-01 -.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50151 7.77924 0.68279 -0.006074 0.019489 0.005945
6.50311 9.75777 4.82167 -0.003097 -0.010532 -0.009431
0.75415 7.77626 2.09363 -0.004692 0.011583 -0.002072
0.75462 9.70836 3.44675 -0.016882 -0.012904 -0.001603
6.56179 13.70340 4.73388 -0.028327 -0.016552 -0.010634
0.78763 13.60880 3.32568 0.075960 0.008701 0.076206
6.51387 11.62217 0.69788 -0.008991 -0.033683 0.000658
6.47687 5.80700 4.79221 0.001391 -0.003914 -0.002560
0.76036 11.61012 2.08774 0.020432 -0.015630 0.005993
0.72863 5.78805 3.40268 0.001435 0.001914 0.001484
2.58911 16.66994 5.65284 -0.161584 -0.081537 -0.231660
6.50508 7.79255 6.11807 0.000199 0.008543 0.001368
6.50843 9.72206 10.17594 -0.005911 -0.040259 -0.004836
0.75880 7.80723 7.51928 -0.005770 -0.015687 -0.019848
0.76143 9.78708 8.80109 -0.005603 -0.018983 0.021688
6.52142 13.62112 10.28681 -0.016715 0.019725 -0.046894
0.77787 13.71799 8.93555 0.035282 -0.080849 -0.016900
6.51362 11.75249 6.09954 -0.003643 -0.002908 -0.003944
6.47629 5.78582 10.21537 0.000609 0.015149 0.002839
0.75914 11.78005 7.51289 -0.010602 0.051985 0.054832
0.72993 5.81022 8.82921 -0.000696 -0.010318 0.009783
2.66887 7.77505 0.68260 0.006280 0.009755 0.012794
2.67259 9.76044 4.81831 0.003301 -0.023250 -0.040618
4.58448 7.77833 2.09380 0.004758 0.016580 -0.003877
4.58958 9.71288 3.44492 0.017815 -0.021253 -0.002691
2.70974 13.67465 4.70386 0.033921 -0.100711 -0.045848
4.65051 13.62995 3.34168 -0.085979 0.028261 0.069147
2.68672 11.60058 0.72443 0.006562 0.011960 -0.023549
2.64485 5.80592 4.79061 0.003962 -0.011786 -0.008150
4.61159 11.62200 2.09594 -0.024095 0.002399 0.042106
4.56076 5.78926 3.40304 0.006041 0.009354 -0.002490
2.67156 7.79478 6.11284 -0.000964 -0.016185 0.017920
2.67510 9.71514 10.17924 0.007523 -0.002081 0.008875
4.58654 7.79873 7.51549 0.008279 -0.003985 -0.010898
4.59082 9.77247 8.80233 0.007525 -0.012490 0.026900
2.68506 13.59229 10.31952 -0.003638 0.032155 -0.058922
4.58508 13.67779 8.92845 -0.049667 0.022873 -0.027666
2.67359 11.74301 6.10626 0.008840 0.090688 -0.028483
2.64431 5.78450 10.21660 0.003454 -0.003718 0.000608
4.59344 11.75652 7.50443 0.018669 0.056082 0.033260
4.55979 5.80618 8.82918 0.002790 -0.011070 0.008024
4.62754 16.71711 8.00036 0.204511 -0.095361 0.052483
2.70203 15.02894 5.63625 0.086183 0.093177 -0.009477
0.85083 14.93533 2.29581 -0.025168 -0.002649 -0.012170
2.56031 4.50819 5.86486 -0.001590 0.004173 0.005979
0.64214 4.47988 2.34068 0.004135 0.004581 0.001803
2.78013 14.91334 0.51506 0.003040 -0.000835 0.019022
0.95381 15.15991 8.15305 -0.073693 0.109758 -0.023429
2.55900 4.47978 0.44523 0.001551 -0.000562 -0.001431
0.64482 4.52181 7.74393 -0.000430 0.002983 -0.004006
6.54852 15.03326 5.71379 -0.045634 -0.020224 0.003402
4.70804 14.94152 2.29490 0.004574 -0.002019 -0.017650
6.39079 4.51012 5.86742 0.002608 0.002007 0.001662
4.47597 4.48159 2.34030 0.003122 0.008090 0.003688
6.60371 14.94226 0.48477 -0.014830 0.014146 0.029232
4.55187 15.07321 8.05345 -0.055495 0.152395 -0.093551
6.39088 4.48097 0.44423 0.005260 0.011594 -0.005701
4.47586 4.51607 7.74584 -0.000063 0.002681 -0.001739
0.08629 15.02986 1.64122 -0.001928 0.030360 -0.002745
7.15134 4.42371 6.51893 0.003130 -0.002597 0.000505
1.40074 4.38777 1.68926 0.001836 -0.000741 0.002803
2.00875 15.04158 1.15395 0.012813 -0.003160 -0.002923
0.20504 15.76765 7.98371 0.020570 -0.057494 0.025508
7.14943 4.39006 1.09615 -0.001093 -0.000653 -0.003367
1.40626 4.42976 7.09419 0.003190 0.001452 0.001789
7.18882 15.76858 5.61225 0.004729 0.025878 -0.030629
3.93126 15.04547 1.65368 0.019202 -0.004605 0.030420
3.32054 4.41786 6.51591 0.003049 0.004786 -0.000643
5.23421 4.39131 1.68805 -0.001174 -0.002781 0.003640
5.83638 15.04921 1.13632 0.011276 0.017522 0.001196
3.31764 4.38977 1.09700 0.000076 -0.001809 -0.002983
5.23696 4.42715 7.09508 0.002133 -0.000734 0.003120
3.32788 18.89962 7.09980 -0.279512 1.928009 0.371892
3.61052 17.36557 6.80267 0.324277 0.206108 -0.293777
6.17204 17.08507 7.80021 0.125775 0.017483 -0.043066
2.78459 17.19362 4.17352 0.097487 -0.007450 -0.284565
4.27162 17.21871 9.47373 -0.095575 0.070772 -0.142832
1.01524 16.93272 5.93019 0.073830 0.112539 0.104296
3.18832 19.87855 7.32500 -0.335049 -1.044897 0.350797
4.50133 18.79148 5.63897 0.080775 -1.438838 0.166589
-----------------------------------------------------------------------------------
total drift: -0.001562 0.046527 -0.029296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4152754859 eV
energy without entropy= -444.3900529177 energy(sigma->0) = -444.40686796
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.923 0.056 1.703
2 0.723 0.925 0.061 1.710
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.165 1.794
6 0.710 0.927 0.153 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.626 0.951 0.483 2.060
12 0.725 0.925 0.057 1.707
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.711 0.927 0.153 1.790
17 0.705 0.923 0.166 1.794
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.149 1.771
20 0.726 0.915 0.055 1.697
21 0.706 0.915 0.149 1.770
22 0.725 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.725 0.923 0.056 1.704
25 0.723 0.931 0.062 1.716
26 0.705 0.914 0.168 1.788
27 0.711 0.920 0.152 1.783
28 0.726 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.153 1.791
37 0.704 0.915 0.167 1.786
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.946 0.481 2.051
43 1.238 2.969 0.005 4.212
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.943 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.125 0.006 0.000 0.131
74 0.999 2.082 0.007 3.087
75 1.473 3.754 0.005 5.232
76 1.475 3.752 0.006 5.233
77 1.475 3.748 0.006 5.228
78 1.472 3.755 0.005 5.232
79 1.472 3.731 0.006 5.209
80 1.498 3.571 0.001 5.070
--------------------------------------------------
tot 61.81 110.35 5.01 177.17
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 812.481
User time (sec): 810.593
System time (sec): 1.888
Elapsed time (sec): 812.568
Maximum memory used (kb): 1614036.
Average memory used (kb): N/A
Minor page faults: 189690
Major page faults: 0
Voluntary context switches: 9099