iterations/neb0_image03_iter14_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 11:09:04
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
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 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.341 0.659 0.525- 76 1.58 78 1.63 43 1.67 74 1.69
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 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 0.849 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.37
17 0.098 0.540 0.824- 48 1.70 16 2.34 36 2.37 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.38 38 2.38 17 2.39
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 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 23 2.36 2 2.36
26 0.354 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.36 5 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 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 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 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 19 2.37 39 2.37 34 2.39
42 0.600 0.660 0.741- 77 1.59 75 1.61 56 1.64 74 1.68
43 0.354 0.593 0.521- 26 1.65 11 1.67
44 0.112 0.589 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 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.599 0.752- 63 0.94 17 1.70
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.00 21 1.69
51 0.852 0.595 0.525- 66 0.98 5 1.65
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.742- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 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 0.038 0.625 0.729- 48 0.94
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.00
66 0.944 0.621 0.523- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.763 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 0.454 0.728 0.641- 74 1.06
74 0.461 0.686 0.639- 73 1.06 42 1.68 11 1.69
75 0.803 0.674 0.722- 42 1.61
76 0.363 0.680 0.388- 11 1.58
77 0.556 0.681 0.876- 42 1.59
78 0.135 0.668 0.553- 11 1.63
79 0.432 0.790 0.661-
80 0.569 0.762 0.531-
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)
0.848318500 0.307064090 0.062941560
0.848741840 0.385123050 0.444652640
0.098206490 0.306985870 0.193094270
0.098506620 0.383133750 0.317858260
0.856052880 0.541347980 0.436160740
0.103279350 0.537289320 0.307060030
0.848377950 0.458311370 0.065548850
0.844728600 0.229225370 0.442174300
0.099104090 0.458273880 0.192852440
0.094649730 0.228535250 0.313950400
0.340729410 0.658561000 0.525076400
0.848493950 0.307635790 0.564359600
0.849118630 0.383599580 0.939036250
0.098424570 0.308081170 0.693856460
0.099429940 0.386179960 0.812247900
0.849490600 0.536829260 0.950216690
0.098256520 0.539861230 0.824491870
0.850151740 0.464007030 0.561886230
0.844731420 0.228463440 0.942790410
0.099326820 0.464471330 0.692206730
0.094779020 0.229380840 0.814859340
0.348184530 0.307049070 0.063017910
0.348999300 0.384717940 0.444130960
0.598299550 0.307076170 0.192965860
0.599146950 0.383252140 0.317688270
0.353521640 0.539350450 0.433756100
0.605851040 0.538505880 0.308738430
0.350511610 0.458210190 0.066548050
0.344718170 0.229023040 0.442080110
0.600327210 0.459036300 0.195086210
0.594727830 0.228603370 0.313863420
0.348205830 0.307382640 0.564321550
0.349424110 0.383620980 0.939372280
0.598354230 0.307810480 0.693520080
0.599260870 0.385716470 0.812237100
0.349733190 0.536638130 0.951386670
0.598083870 0.540024080 0.822466180
0.349904080 0.463168820 0.562660330
0.344676670 0.228453970 0.942880930
0.600149450 0.464065370 0.692224870
0.594673570 0.229223870 0.814867180
0.600488270 0.660014810 0.741215060
0.354476120 0.592898880 0.520976670
0.111996080 0.589445520 0.211579700
0.333783780 0.177796550 0.541215080
0.083578070 0.176890530 0.215985600
0.361480880 0.588785540 0.046223020
0.119021700 0.598928810 0.752364610
0.333660920 0.176911880 0.041117640
0.083859760 0.178552060 0.714613010
0.851503620 0.594522540 0.524525810
0.614722870 0.589516600 0.210043110
0.833701540 0.178084320 0.541526470
0.583865230 0.176967410 0.215858570
0.862227070 0.589340000 0.044078360
0.593047100 0.595156610 0.742481020
0.833828680 0.176937140 0.041068490
0.583712010 0.178347230 0.714777370
0.012196770 0.593532090 0.151399960
0.932910680 0.174747790 0.601684230
0.182554670 0.173328370 0.155879560
0.261883950 0.593525670 0.106390760
0.037917500 0.624881950 0.728693940
0.932711070 0.173435760 0.101302620
0.183220240 0.175001130 0.654657770
0.944421040 0.621273070 0.523472780
0.513356200 0.593767130 0.150904240
0.432856740 0.174440100 0.601443540
0.682758840 0.173419480 0.155659770
0.762509850 0.593527930 0.104847830
0.432663520 0.173380220 0.101225310
0.683017710 0.174934380 0.654721790
0.453822600 0.727917740 0.640911170
0.461075140 0.686210870 0.638717800
0.803065440 0.674360470 0.721502360
0.362568710 0.679738870 0.388423700
0.555868600 0.680584400 0.876396970
0.134646320 0.668177070 0.553006570
0.431937580 0.790198080 0.661475600
0.569473400 0.761665400 0.530749580
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)
0.84831850 0.30706409 0.06294156
0.84874184 0.38512305 0.44465264
0.09820649 0.30698587 0.19309427
0.09850662 0.38313375 0.31785826
0.85605288 0.54134798 0.43616074
0.10327935 0.53728932 0.30706003
0.84837795 0.45831137 0.06554885
0.84472860 0.22922537 0.44217430
0.09910409 0.45827388 0.19285244
0.09464973 0.22853525 0.31395040
0.34072941 0.65856100 0.52507640
0.84849395 0.30763579 0.56435960
0.84911863 0.38359958 0.93903625
0.09842457 0.30808117 0.69385646
0.09942994 0.38617996 0.81224790
0.84949060 0.53682926 0.95021669
0.09825652 0.53986123 0.82449187
0.85015174 0.46400703 0.56188623
0.84473142 0.22846344 0.94279041
0.09932682 0.46447133 0.69220673
0.09477902 0.22938084 0.81485934
0.34818453 0.30704907 0.06301791
0.34899930 0.38471794 0.44413096
0.59829955 0.30707617 0.19296586
0.59914695 0.38325214 0.31768827
0.35352164 0.53935045 0.43375610
0.60585104 0.53850588 0.30873843
0.35051161 0.45821019 0.06654805
0.34471817 0.22902304 0.44208011
0.60032721 0.45903630 0.19508621
0.59472783 0.22860337 0.31386342
0.34820583 0.30738264 0.56432155
0.34942411 0.38362098 0.93937228
0.59835423 0.30781048 0.69352008
0.59926087 0.38571647 0.81223710
0.34973319 0.53663813 0.95138667
0.59808387 0.54002408 0.82246618
0.34990408 0.46316882 0.56266033
0.34467667 0.22845397 0.94288093
0.60014945 0.46406537 0.69222487
0.59467357 0.22922387 0.81486718
0.60048827 0.66001481 0.74121506
0.35447612 0.59289888 0.52097667
0.11199608 0.58944552 0.21157970
0.33378378 0.17779655 0.54121508
0.08357807 0.17689053 0.21598560
0.36148088 0.58878554 0.04622302
0.11902170 0.59892881 0.75236461
0.33366092 0.17691188 0.04111764
0.08385976 0.17855206 0.71461301
0.85150362 0.59452254 0.52452581
0.61472287 0.58951660 0.21004311
0.83370154 0.17808432 0.54152647
0.58386523 0.17696741 0.21585857
0.86222707 0.58934000 0.04407836
0.59304710 0.59515661 0.74248102
0.83382868 0.17693714 0.04106849
0.58371201 0.17834723 0.71477737
0.01219677 0.59353209 0.15139996
0.93291068 0.17474779 0.60168423
0.18255467 0.17332837 0.15587956
0.26188395 0.59352567 0.10639076
0.03791750 0.62488195 0.72869394
0.93271107 0.17343576 0.10130262
0.18322024 0.17500113 0.65465777
0.94442104 0.62127307 0.52347278
0.51335620 0.59376713 0.15090424
0.43285674 0.17444010 0.60144354
0.68275884 0.17341948 0.15565977
0.76250985 0.59352793 0.10484783
0.43266352 0.17338022 0.10122531
0.68301771 0.17493438 0.65472179
0.45382260 0.72791774 0.64091117
0.46107514 0.68621087 0.63871780
0.80306544 0.67436047 0.72150236
0.36256871 0.67973887 0.38842370
0.55586860 0.68058440 0.87639697
0.13464632 0.66817707 0.55300657
0.43193758 0.79019808 0.66147560
0.56947340 0.76166540 0.53074958
position of ions in cartesian coordinates (Angst):
6.50074950 7.77676656 0.68211405
6.50399359 9.75370339 4.81881627
0.75256615 7.77478554 2.09261281
0.75486608 9.70332198 3.44471261
6.56001882 13.71028721 4.72678734
0.79143999 13.60749678 3.32768938
6.50120507 11.60728542 0.71036993
6.47323973 5.80540757 4.79195785
0.75944455 11.60633594 2.08999203
0.72531035 5.78792945 3.40236211
2.61104354 16.67884760 5.69038947
6.50209399 7.79124554 6.11611172
6.50688097 9.71511968 10.17657999
0.75423732 7.80252533 7.51950286
0.76194157 9.78047090 8.80254168
6.50973142 13.59584520 10.29774533
0.75294954 13.67263348 8.93523276
6.51479780 11.75153484 6.08930716
6.47326134 5.78611077 10.21726480
0.76115135 11.76329380 7.50162431
0.72630111 5.80934503 8.83084253
2.66817287 7.77638616 0.68294148
2.67441654 9.74344349 4.81316269
4.58482928 7.77707250 2.09122120
4.59132299 9.70632035 3.44287038
2.70907168 13.65969737 4.70072763
4.64269710 13.63830762 3.34587864
2.68600552 11.60472291 0.72119852
2.64160981 5.80028332 4.79093709
4.60036744 11.62564514 2.11419998
4.55745883 5.78965467 3.40141949
2.66833610 7.78483422 6.11569936
2.67767190 9.71566166 10.18022164
4.58524830 7.79566978 7.51585742
4.59219597 9.76873246 8.80242463
2.68004041 13.59100461 10.31042470
4.58317650 13.67675785 8.91327983
2.68134996 11.73030617 6.09769629
2.64129179 5.78587094 10.21824579
4.59900525 11.75301237 7.50182089
4.55704303 5.80536958 8.83092750
4.60160166 16.71566708 8.03274032
2.71638596 15.01587561 5.64595963
0.85823716 14.92841513 2.29294422
2.55781848 4.50291098 5.86528854
0.64046711 4.47996494 2.34069210
2.77006413 14.91170034 0.50093089
0.91207519 15.16859083 8.15357089
2.55687700 4.48050566 0.44560256
0.64262573 4.52204518 7.74444699
6.52515739 15.05699675 5.68442258
4.71068283 14.93021531 2.27629179
6.38873827 4.51019911 5.86866315
4.47421764 4.48191202 2.33931545
6.60733226 14.92574271 0.47768865
4.54457923 15.07305534 8.04645986
6.38971256 4.48114540 0.44506990
4.47304350 4.51685762 7.74622820
0.09346507 15.03191242 1.64076073
7.14898783 4.42569748 6.52060844
1.39893469 4.38974896 1.68930732
2.00684290 15.03174982 1.15298433
0.29056559 15.82588524 7.89704569
7.14745820 4.39246874 1.09784283
1.40403502 4.43211362 7.09469646
7.23719287 15.73448603 5.67301062
3.93389990 15.03786509 1.63538848
3.31702448 4.41790486 6.51800002
5.23204927 4.39205643 1.68692540
5.84318923 15.03180706 1.13626319
3.31554382 4.39106213 1.09700500
5.23403301 4.43042309 7.09539027
3.47768797 18.43539027 6.94572099
3.53326491 17.37911374 6.92195087
6.15397077 17.07898814 7.81910867
2.77840028 17.21520257 4.20944863
4.25967667 17.23661663 9.49774183
1.03180821 16.92238611 5.99307598
3.30998087 20.01271461 7.16858306
4.36393161 19.29009025 5.75187119
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2363
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096993E+04 (-0.1160006E+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 = 22375.28159501
-Hartree energ DENC = -36558.56700826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67213018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00908430
eigenvalues EBANDS = -529.48986339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.99329074 eV
energy without entropy = 2096.98420643 energy(sigma->0) = 2096.99026264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2234728E+04 (-0.2145319E+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 = 22375.28159501
-Hartree energ DENC = -36558.56700826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67213018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00911793
eigenvalues EBANDS = -2764.19990483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.73495294 eV
energy without entropy = -137.72583501 energy(sigma->0) = -137.73191363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3269200E+03 (-0.3227963E+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 = 22375.28159501
-Hartree energ DENC = -36558.56700826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67213018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03241424
eigenvalues EBANDS = -3091.09661765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.65496207 eV
energy without entropy = -464.62254783 energy(sigma->0) = -464.64415732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1283049E+02 (-0.1277698E+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 = 22375.28159501
-Hartree energ DENC = -36558.56700826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67213018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03162127
eigenvalues EBANDS = -3103.92790190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.48545335 eV
energy without entropy = -477.45383208 energy(sigma->0) = -477.47491292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4881127E+00 (-0.4878661E+00)
number of electron 325.9999855 magnetization
augmentation part 12.3326850 magnetization
Broyden mixing:
rms(total) = 0.43149E+01 rms(broyden)= 0.43119E+01
rms(prec ) = 0.45167E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -36558.56700826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67213018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03170859
eigenvalues EBANDS = -3104.41592731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.97356608 eV
energy without entropy = -477.94185748 energy(sigma->0) = -477.96299655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2739626E+02 (-0.1473976E+02)
number of electron 325.9999890 magnetization
augmentation part 7.9049451 magnetization
Broyden mixing:
rms(total) = 0.40691E+01 rms(broyden)= 0.40670E+01
rms(prec ) = 0.44629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -36947.77437186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.76502810
PAW double counting = 19930.79029390 -19262.27908769
entropy T*S EENTRO = 0.02084169
eigenvalues EBANDS = -2708.26348382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.57731047 eV
energy without entropy = -450.59815215 energy(sigma->0) = -450.58425770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3744792E+01 (-0.1347667E+02)
number of electron 325.9999870 magnetization
augmentation part 9.6162724 magnetization
Broyden mixing:
rms(total) = 0.21751E+01 rms(broyden)= 0.21722E+01
rms(prec ) = 0.23118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
1.1585 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -36983.77839489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28790797
PAW double counting = 23552.85266710 -22882.39826323
entropy T*S EENTRO = -0.02076229
eigenvalues EBANDS = -2676.42872647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.32210259 eV
energy without entropy = -454.30134030 energy(sigma->0) = -454.31518183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6603707E+01 (-0.9555011E+00)
number of electron 325.9999875 magnetization
augmentation part 9.6743323 magnetization
Broyden mixing:
rms(total) = 0.13524E+01 rms(broyden)= 0.13523E+01
rms(prec ) = 0.14867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
0.4100 0.9498 2.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37032.36388543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.12744109
PAW double counting = 29038.07042900 -28368.56251162
entropy T*S EENTRO = -0.01442012
eigenvalues EBANDS = -2625.13891769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.71839555 eV
energy without entropy = -447.70397543 energy(sigma->0) = -447.71358885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1642891E+01 (-0.1864776E+01)
number of electron 325.9999909 magnetization
augmentation part 8.8222654 magnetization
Broyden mixing:
rms(total) = 0.12042E+01 rms(broyden)= 0.11954E+01
rms(prec ) = 0.12606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
1.9844 0.9683 0.3901 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37058.70458967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55008549
PAW double counting = 34882.68774263 -34214.49866446
entropy T*S EENTRO = 0.02705501
eigenvalues EBANDS = -2602.30060325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07550503 eV
energy without entropy = -446.10256004 energy(sigma->0) = -446.08452336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7387449E+00 (-0.4181923E+00)
number of electron 325.9999900 magnetization
augmentation part 8.8055519 magnetization
Broyden mixing:
rms(total) = 0.11192E+01 rms(broyden)= 0.11185E+01
rms(prec ) = 0.11783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
1.9357 0.9651 0.4080 0.4560 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37060.13512464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56070024
PAW double counting = 35002.32792174 -34333.86237705
entropy T*S EENTRO = 0.02493632
eigenvalues EBANDS = -2600.41628595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33676012 eV
energy without entropy = -445.36169644 energy(sigma->0) = -445.34507223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.6066170E+00 (-0.7399941E-01)
number of electron 325.9999908 magnetization
augmentation part 8.8518299 magnetization
Broyden mixing:
rms(total) = 0.99518E+00 rms(broyden)= 0.99451E+00
rms(prec ) = 0.10539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
1.7421 0.8898 0.8898 0.9312 0.4154 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37059.35221405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38785462
PAW double counting = 34690.20867826 -34021.48667541
entropy T*S EENTRO = 0.00716700
eigenvalues EBANDS = -2600.65842274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73014310 eV
energy without entropy = -444.73731010 energy(sigma->0) = -444.73253210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.5560445E+00 (-0.6999751E+00)
number of electron 325.9999872 magnetization
augmentation part 9.6145727 magnetization
Broyden mixing:
rms(total) = 0.91418E+00 rms(broyden)= 0.90204E+00
rms(prec ) = 0.10300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
2.0975 1.0307 1.0307 0.7217 0.7217 0.4061 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37061.78115798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.66288173
PAW double counting = 33714.54077395 -33045.21306710
entropy T*S EENTRO = 0.00355500
eigenvalues EBANDS = -2597.55055337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17409855 eV
energy without entropy = -444.17765355 energy(sigma->0) = -444.17528355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1269029E+00 (-0.4701941E+00)
number of electron 325.9999903 magnetization
augmentation part 8.9145208 magnetization
Broyden mixing:
rms(total) = 0.66222E+00 rms(broyden)= 0.65127E+00
rms(prec ) = 0.70655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
2.2596 1.4786 1.0608 0.7813 0.5483 0.5483 0.4044 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37060.14572350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97183555
PAW double counting = 34605.93433716 -33936.66006019
entropy T*S EENTRO = 0.01697819
eigenvalues EBANDS = -2600.32803205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04719562 eV
energy without entropy = -444.06417381 energy(sigma->0) = -444.05285501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3714300E+00 (-0.2022826E+00)
number of electron 325.9999888 magnetization
augmentation part 9.2500259 magnetization
Broyden mixing:
rms(total) = 0.24751E+00 rms(broyden)= 0.24296E+00
rms(prec ) = 0.26895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
2.2965 1.4740 0.9016 0.9016 0.5957 0.5957 0.5941 0.3947 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37063.20051137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98305341
PAW double counting = 34431.88785581 -33762.39763820
entropy T*S EENTRO = -0.04776909
eigenvalues EBANDS = -2597.06422536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67576557 eV
energy without entropy = -443.62799649 energy(sigma->0) = -443.65984255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1682886E-01 (-0.7322559E-02)
number of electron 325.9999891 magnetization
augmentation part 9.1975690 magnetization
Broyden mixing:
rms(total) = 0.12592E+00 rms(broyden)= 0.12578E+00
rms(prec ) = 0.13231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9412
2.2637 1.4750 1.4750 0.6928 0.6928 0.7528 0.7528 0.6426 0.3993 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37061.81325579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00425003
PAW double counting = 34507.48933233 -33837.97673534
entropy T*S EENTRO = -0.03653076
eigenvalues EBANDS = -2598.52312411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69259443 eV
energy without entropy = -443.65606367 energy(sigma->0) = -443.68041751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2241299E-01 (-0.2453828E-02)
number of electron 325.9999887 magnetization
augmentation part 9.2825017 magnetization
Broyden mixing:
rms(total) = 0.26613E+00 rms(broyden)= 0.26546E+00
rms(prec ) = 0.29474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
2.5262 1.4249 1.4249 1.3419 0.9849 0.9849 0.6229 0.6229 0.5351 0.3966
0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37063.29464614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03668032
PAW double counting = 34598.67005640 -33929.17411534
entropy T*S EENTRO = -0.05437503
eigenvalues EBANDS = -2597.06207684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71500742 eV
energy without entropy = -443.66063239 energy(sigma->0) = -443.69688241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.1779707E-01 (-0.1009659E-01)
number of electron 325.9999896 magnetization
augmentation part 9.1002299 magnetization
Broyden mixing:
rms(total) = 0.16352E+00 rms(broyden)= 0.15913E+00
rms(prec ) = 0.17550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
2.4861 1.5609 1.5609 1.1012 0.9700 0.9700 0.6217 0.6217 0.5883 0.3980
0.2649 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37062.58729569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18832009
PAW double counting = 34734.22546901 -34064.73976869
entropy T*S EENTRO = -0.00375154
eigenvalues EBANDS = -2597.94365274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69721034 eV
energy without entropy = -443.69345880 energy(sigma->0) = -443.69595983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2115154E-02 (-0.1296150E-02)
number of electron 325.9999892 magnetization
augmentation part 9.1467854 magnetization
Broyden mixing:
rms(total) = 0.47793E-01 rms(broyden)= 0.47231E-01
rms(prec ) = 0.53881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9679
2.5450 1.7929 1.7929 1.0681 0.9819 0.9819 0.6067 0.6067 0.5662 0.4889
0.4889 0.2651 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37063.14834137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16961624
PAW double counting = 34714.48103934 -34044.98655806
entropy T*S EENTRO = -0.02690531
eigenvalues EBANDS = -2597.34741525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69509519 eV
energy without entropy = -443.66818988 energy(sigma->0) = -443.68612675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.6602936E-02 (-0.3378329E-03)
number of electron 325.9999894 magnetization
augmentation part 9.1351675 magnetization
Broyden mixing:
rms(total) = 0.82668E-01 rms(broyden)= 0.82519E-01
rms(prec ) = 0.89890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9989
2.5877 2.0865 2.0865 0.9523 0.9523 0.9076 0.9076 0.8056 0.6046 0.6046
0.5105 0.3958 0.2651 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37063.88599441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20364831
PAW double counting = 34750.62956069 -34081.14661103
entropy T*S EENTRO = -0.01482546
eigenvalues EBANDS = -2596.65094543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70169813 eV
energy without entropy = -443.68687266 energy(sigma->0) = -443.69675630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1181759E-02 (-0.2653691E-03)
number of electron 325.9999892 magnetization
augmentation part 9.1748931 magnetization
Broyden mixing:
rms(total) = 0.22358E-01 rms(broyden)= 0.20046E-01
rms(prec ) = 0.23325E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
2.6455 2.6455 1.5091 1.1280 1.1280 1.0643 1.0643 0.6042 0.6042 0.7210
0.7210 0.4912 0.3954 0.2651 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37064.97899041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23079433
PAW double counting = 34765.93154308 -34096.44953524
entropy T*S EENTRO = -0.03436424
eigenvalues EBANDS = -2595.56343310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70051637 eV
energy without entropy = -443.66615213 energy(sigma->0) = -443.68906162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7641709E-02 (-0.1886082E-03)
number of electron 325.9999890 magnetization
augmentation part 9.1919598 magnetization
Broyden mixing:
rms(total) = 0.66989E-01 rms(broyden)= 0.66594E-01
rms(prec ) = 0.73212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
2.9521 2.5278 1.3613 1.3613 1.2380 1.2380 0.8845 0.7250 0.7250 0.6080
0.6080 0.6325 0.5156 0.2651 0.3954 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.21361710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23106666
PAW double counting = 34757.62764083 -34088.14359004
entropy T*S EENTRO = -0.04303719
eigenvalues EBANDS = -2595.33009044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70815808 eV
energy without entropy = -443.66512088 energy(sigma->0) = -443.69381234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2812204E-02 (-0.1538703E-03)
number of electron 325.9999892 magnetization
augmentation part 9.1639123 magnetization
Broyden mixing:
rms(total) = 0.95256E-02 rms(broyden)= 0.72198E-02
rms(prec ) = 0.82493E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0794
3.1083 2.4999 1.7559 1.5634 1.5634 0.8734 0.8734 0.9492 0.8910 0.8910
0.6086 0.6086 0.6546 0.4984 0.2651 0.3952 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37064.98882106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23835453
PAW double counting = 34764.01568722 -34094.53776904
entropy T*S EENTRO = -0.03100778
eigenvalues EBANDS = -2595.56525895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70534587 eV
energy without entropy = -443.67433809 energy(sigma->0) = -443.69500995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4540897E-02 (-0.1031169E-03)
number of electron 325.9999891 magnetization
augmentation part 9.1778434 magnetization
Broyden mixing:
rms(total) = 0.25902E-01 rms(broyden)= 0.25832E-01
rms(prec ) = 0.28814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
3.6223 2.6123 2.0783 1.5330 1.1880 1.1033 1.1033 0.9365 0.9365 0.7861
0.7861 0.6083 0.6083 0.6127 0.2651 0.4962 0.3951 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.24388813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23734396
PAW double counting = 34755.91821606 -34086.44085711
entropy T*S EENTRO = -0.03513581
eigenvalues EBANDS = -2595.30903494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.70988677 eV
energy without entropy = -443.67475095 energy(sigma->0) = -443.69817483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5586068E-03 (-0.4661769E-04)
number of electron 325.9999892 magnetization
augmentation part 9.1621251 magnetization
Broyden mixing:
rms(total) = 0.13674E-01 rms(broyden)= 0.13147E-01
rms(prec ) = 0.14232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
3.9585 2.6814 2.4672 1.5598 1.5598 0.8586 0.8586 1.0589 1.0589 0.9937
0.9065 0.9065 0.6078 0.6078 0.6103 0.2651 0.4958 0.3951 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.22769119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24488511
PAW double counting = 34758.70451640 -34089.23086287
entropy T*S EENTRO = -0.02838852
eigenvalues EBANDS = -2595.33637352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71044538 eV
energy without entropy = -443.68205685 energy(sigma->0) = -443.70098254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1043004E-02 (-0.1303434E-04)
number of electron 325.9999892 magnetization
augmentation part 9.1613379 magnetization
Broyden mixing:
rms(total) = 0.13778E-01 rms(broyden)= 0.13754E-01
rms(prec ) = 0.15040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
4.3218 2.6066 2.6066 1.6447 1.6447 1.3219 0.8975 0.8975 0.9461 0.9461
0.8990 0.7849 0.7849 0.6074 0.6074 0.6315 0.2651 0.4965 0.3951 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.27221203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24673961
PAW double counting = 34760.35814288 -34090.88593417
entropy T*S EENTRO = -0.02854457
eigenvalues EBANDS = -2595.29314932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71148838 eV
energy without entropy = -443.68294381 energy(sigma->0) = -443.70197352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1814146E-03 (-0.5455447E-05)
number of electron 325.9999892 magnetization
augmentation part 9.1611430 magnetization
Broyden mixing:
rms(total) = 0.13282E-01 rms(broyden)= 0.13281E-01
rms(prec ) = 0.14567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
4.1800 2.9578 2.4840 1.7712 1.7712 1.1070 0.9892 0.9892 0.9431 0.9431
0.8482 0.8482 0.6078 0.6078 0.8903 0.8903 0.6122 0.2651 0.4960 0.3951
0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.27258624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24667506
PAW double counting = 34761.82943547 -34092.35720392
entropy T*S EENTRO = -0.02868700
eigenvalues EBANDS = -2595.29277238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71166979 eV
energy without entropy = -443.68298279 energy(sigma->0) = -443.70210746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.5799846E-04 (-0.3879013E-05)
number of electron 325.9999892 magnetization
augmentation part 9.1657819 magnetization
Broyden mixing:
rms(total) = 0.24409E-02 rms(broyden)= 0.21411E-02
rms(prec ) = 0.23743E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
5.5739 2.8493 2.6920 1.9017 1.9017 1.3317 1.3317 0.9243 0.9243 0.8762
0.8762 0.6078 0.6078 0.8820 0.8820 0.8897 0.8897 0.6190 0.2651 0.4961
0.3951 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.28036713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24374494
PAW double counting = 34759.97940010 -34090.50543334
entropy T*S EENTRO = -0.03076613
eigenvalues EBANDS = -2595.28177546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71172779 eV
energy without entropy = -443.68096166 energy(sigma->0) = -443.70147242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2883377E-03 (-0.2436062E-05)
number of electron 325.9999892 magnetization
augmentation part 9.1656072 magnetization
Broyden mixing:
rms(total) = 0.24765E-02 rms(broyden)= 0.24717E-02
rms(prec ) = 0.27146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
5.7657 2.6794 2.6794 2.0146 2.0146 1.3634 1.3634 0.9577 0.9577 0.8405
0.8405 0.9788 0.9788 0.8607 0.8607 0.6078 0.6078 0.7288 0.6204 0.2651
0.4961 0.3951 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.29152663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24382076
PAW double counting = 34760.81577711 -34091.34163581
entropy T*S EENTRO = -0.03061036
eigenvalues EBANDS = -2595.27131041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71201613 eV
energy without entropy = -443.68140577 energy(sigma->0) = -443.70181268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3494653E-04 (-0.9396946E-06)
number of electron 325.9999892 magnetization
augmentation part 9.1676800 magnetization
Broyden mixing:
rms(total) = 0.24368E-02 rms(broyden)= 0.23793E-02
rms(prec ) = 0.26316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
6.7880 2.8148 2.4670 1.9662 1.7232 1.7232 1.3696 1.3696 1.2534 0.9488
0.9488 0.8687 0.8687 0.6077 0.6077 0.9016 0.9016 0.8199 0.8199 0.6173
0.2651 0.4961 0.3951 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.29630797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24242594
PAW double counting = 34759.69491868 -34090.22025876
entropy T*S EENTRO = -0.03139925
eigenvalues EBANDS = -2595.26489893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71205108 eV
energy without entropy = -443.68065183 energy(sigma->0) = -443.70158466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4197296E-04 (-0.4309669E-06)
number of electron 325.9999892 magnetization
augmentation part 9.1672980 magnetization
Broyden mixing:
rms(total) = 0.12840E-02 rms(broyden)= 0.12837E-02
rms(prec ) = 0.14187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
7.1121 2.9169 2.2578 2.2578 2.0248 1.6190 1.6190 1.3052 1.3052 0.9226
0.9226 0.8720 0.8720 0.6077 0.6077 0.8629 0.8629 0.9451 0.8215 0.8215
0.6175 0.2651 0.4961 0.3951 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.27783516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24161890
PAW double counting = 34759.25832679 -34089.78364714
entropy T*S EENTRO = -0.03118034
eigenvalues EBANDS = -2595.28284532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71209305 eV
energy without entropy = -443.68091271 energy(sigma->0) = -443.70169960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1818459E-04 (-0.2555093E-06)
number of electron 325.9999892 magnetization
augmentation part 9.1668052 magnetization
Broyden mixing:
rms(total) = 0.25277E-03 rms(broyden)= 0.22065E-03
rms(prec ) = 0.24111E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
7.1709 2.8121 2.4502 2.4502 1.6518 1.4004 1.4004 1.3681 1.1949 1.1949
1.0414 1.0414 0.8555 0.8555 0.6077 0.6077 0.9144 0.9144 0.8829 0.8538
0.2651 0.7249 0.6171 0.4961 0.3951 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.27919299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24187052
PAW double counting = 34759.48426515 -34090.00979964
entropy T*S EENTRO = -0.03099513
eigenvalues EBANDS = -2595.28172835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71211123 eV
energy without entropy = -443.68111610 energy(sigma->0) = -443.70177952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9739673E-05 (-0.5881234E-07)
number of electron 325.9999892 magnetization
augmentation part 9.1668052 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22375.28159501
-Hartree energ DENC = -37065.28726480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24202438
PAW double counting = 34759.46246991 -34089.98783954
entropy T*S EENTRO = -0.03117639
eigenvalues EBANDS = -2595.27380374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.71212097 eV
energy without entropy = -443.68094458 energy(sigma->0) = -443.70172884
--------------------------------------------------------------------------------------------------------
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 -89.8493 2 -89.8784 3 -89.8487 4 -89.8512 5 -89.9765
6 -89.9887 7 -89.7112 8 -90.1916 9 -89.7213 10 -90.1838
11 -90.3897 12 -89.8228 13 -89.8580 14 -89.8304 15 -89.9028
16 -89.9719 17 -90.0117 18 -89.8303 19 -90.1798 20 -89.8459
21 -90.1889 22 -89.8481 23 -89.8866 24 -89.8497 25 -89.8448
26 -90.0628 27 -89.9853 28 -89.6952 29 -90.1929 30 -89.7084
31 -90.1859 32 -89.8248 33 -89.8598 34 -89.8288 35 -89.8995
36 -89.9505 37 -90.0845 38 -89.8546 39 -90.1794 40 -89.8627
41 -90.1900 42 -90.1801 43 -76.4644 44 -76.8069 45 -76.9671
46 -76.9719 47 -76.7134 48 -76.1977 49 -76.9711 50 -76.9696
51 -76.4385 52 -76.7768 53 -76.9649 54 -76.9703 55 -76.7544
56 -76.4940 57 -76.9718 58 -76.9660 59 -40.0010 60 -40.2758
61 -40.3086 62 -39.9104 63 -40.5893 64 -40.3049 65 -40.2790
66 -40.2057 67 -39.9154 68 -40.2824 69 -40.3047 70 -39.8959
71 -40.3069 72 -40.2753 73 -37.6227 74 -67.8317 75 -80.5432
76 -80.5647 77 -80.2920 78 -80.7287 79 -78.5240 80 -78.3208
E-fermi : -0.8933 XC(G=0): -5.5510 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0956 2.00000
2 -24.8806 2.00000
3 -24.5495 2.00000
4 -24.3205 2.00000
5 -21.9215 2.00000
6 -21.7121 2.00000
7 -21.6690 2.00000
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9 -21.1813 2.00000
10 -21.1809 2.00000
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14 -20.9625 2.00000
15 -20.7413 2.00000
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17 -20.6804 2.00000
18 -20.5496 2.00000
19 -20.4724 2.00000
20 -20.4465 2.00000
21 -20.4241 2.00000
22 -20.3821 2.00000
23 -15.8688 2.00000
24 -12.3650 2.00000
25 -11.6801 2.00000
26 -11.3644 2.00000
27 -11.2890 2.00000
28 -10.9343 2.00000
29 -10.9092 2.00000
30 -10.7320 2.00000
31 -10.5872 2.00000
32 -10.4223 2.00000
33 -10.4142 2.00000
34 -10.3028 2.00000
35 -10.2920 2.00000
36 -10.1814 2.00000
37 -10.1690 2.00000
38 -10.0724 2.00000
39 -10.0436 2.00000
40 -10.0330 2.00000
41 -9.6899 2.00000
42 -9.6664 2.00000
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45 -9.4881 2.00000
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48 -9.1614 2.00000
49 -9.0727 2.00000
50 -8.8563 2.00000
51 -8.8359 2.00000
52 -8.6916 2.00000
53 -8.6668 2.00000
54 -8.4608 2.00000
55 -8.3047 2.00000
56 -8.1083 2.00000
57 -7.9954 2.00000
58 -7.8958 2.00000
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60 -7.7797 2.00000
61 -7.6627 2.00000
62 -7.6316 2.00000
63 -7.5587 2.00000
64 -7.4810 2.00000
65 -7.1256 2.00000
66 -7.0378 2.00000
67 -6.9774 2.00000
68 -6.9571 2.00000
69 -6.9542 2.00000
70 -6.8815 2.00000
71 -6.8408 2.00000
72 -6.7665 2.00000
73 -6.7298 2.00000
74 -6.6819 2.00000
75 -6.6135 2.00000
76 -6.5519 2.00000
77 -6.4820 2.00000
78 -6.3248 2.00000
79 -6.2630 2.00000
80 -6.2181 2.00000
81 -5.9218 2.00000
82 -5.8270 2.00000
83 -5.7237 2.00000
84 -5.7107 2.00000
85 -5.6653 2.00000
86 -5.6122 2.00000
87 -5.5806 2.00000
88 -5.5615 2.00000
89 -5.4888 2.00000
90 -5.4189 2.00000
91 -5.2919 2.00000
92 -5.2591 2.00000
93 -5.1602 2.00000
94 -5.0638 2.00000
95 -5.0219 2.00000
96 -4.9960 2.00000
97 -4.9939 2.00000
98 -4.8891 2.00000
99 -4.8731 2.00000
100 -4.8058 2.00000
101 -4.7430 2.00000
102 -4.7250 2.00000
103 -4.6883 2.00000
104 -4.6542 2.00000
105 -4.6283 2.00000
106 -4.6247 2.00000
107 -4.5632 2.00000
108 -4.5220 2.00000
109 -4.4860 2.00000
110 -4.4433 2.00000
111 -4.4343 2.00000
112 -4.4063 2.00000
113 -4.3497 2.00000
114 -4.3356 2.00000
115 -4.3061 2.00000
116 -4.2032 2.00000
117 -4.1730 2.00000
118 -4.1144 2.00000
119 -4.1089 2.00000
120 -4.0787 2.00000
121 -4.0303 2.00000
122 -3.9517 2.00000
123 -3.9276 2.00000
124 -3.7372 2.00000
125 -3.7188 2.00000
126 -3.6951 2.00000
127 -3.6730 2.00000
128 -3.5726 2.00000
129 -3.5160 2.00000
130 -3.4768 2.00000
131 -3.4584 2.00000
132 -3.4312 2.00000
133 -3.3662 2.00000
134 -3.1953 2.00000
135 -3.1493 2.00000
136 -2.6570 2.00000
137 -2.6302 2.00000
138 -2.6132 2.00000
139 -2.5507 2.00000
140 -2.4925 2.00000
141 -2.4496 2.00000
142 -2.3311 2.00000
143 -2.3171 2.00000
144 -2.3068 2.00000
145 -2.2929 2.00000
146 -2.2518 2.00000
147 -2.2395 2.00000
148 -2.2332 2.00000
149 -2.2267 2.00000
150 -2.1600 2.00000
151 -2.0860 2.00000
152 -2.0495 2.00000
153 -1.9646 2.00000
154 -1.9488 2.00000
155 -1.8024 2.00000
156 -1.7407 2.00000
157 -1.6421 2.00000
158 -1.5941 2.00001
159 -1.4436 2.00070
160 -1.1936 2.05514
161 -1.0632 2.00343
162 -0.9655 1.56954
163 -0.8535 0.67080
164 -0.6486 -0.07092
165 0.3062 -0.00000
166 0.6292 -0.00000
167 0.6364 -0.00000
168 0.7012 -0.00000
169 0.7050 -0.00000
170 0.7100 -0.00000
171 0.8842 -0.00000
172 0.9120 -0.00000
173 0.9610 -0.00000
174 0.9930 -0.00000
175 1.0581 -0.00000
176 1.2034 -0.00000
177 1.2238 -0.00000
178 1.3693 -0.00000
179 1.5587 -0.00000
180 1.6004 -0.00000
181 1.6956 -0.00000
182 1.7061 -0.00000
183 2.0728 -0.00000
184 2.0793 -0.00000
185 2.1405 -0.00000
186 2.2115 -0.00000
187 2.2541 -0.00000
188 2.2815 -0.00000
189 2.4009 -0.00000
190 2.4377 -0.00000
191 2.4638 -0.00000
192 2.4858 -0.00000
193 2.5217 -0.00000
194 2.5476 -0.00000
195 2.5658 -0.00000
196 2.8042 -0.00000
197 2.8103 -0.00000
198 2.8814 -0.00000
199 2.9891 -0.00000
200 3.1559 -0.00000
201 3.1785 -0.00000
202 3.1849 -0.00000
203 3.1903 -0.00000
204 3.2047 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0945 2.00000
2 -24.8803 2.00000
3 -24.5489 2.00000
4 -24.3200 2.00000
5 -21.9211 2.00000
6 -21.5550 2.00000
7 -21.5532 2.00000
8 -21.5221 2.00000
9 -21.5202 2.00000
10 -21.4203 2.00000
11 -21.3943 2.00000
12 -20.8620 2.00000
13 -20.8600 2.00000
14 -20.8219 2.00000
15 -20.8197 2.00000
16 -20.7113 2.00000
17 -20.6082 2.00000
18 -20.5816 2.00000
19 -20.5464 2.00000
20 -20.4617 2.00000
21 -20.4231 2.00000
22 -20.4008 2.00000
23 -15.8681 2.00000
24 -11.8348 2.00000
25 -11.8324 2.00000
26 -11.2008 2.00000
27 -11.1932 2.00000
28 -10.9651 2.00000
29 -10.9447 2.00000
30 -10.8265 2.00000
31 -10.8224 2.00000
32 -10.6976 2.00000
33 -10.6290 2.00000
34 -10.5342 2.00000
35 -10.5128 2.00000
36 -10.3227 2.00000
37 -10.2966 2.00000
38 -10.2877 2.00000
39 -10.2460 2.00000
40 -9.7103 2.00000
41 -9.6938 2.00000
42 -9.6509 2.00000
43 -9.5800 2.00000
44 -9.5546 2.00000
45 -9.4300 2.00000
46 -9.3959 2.00000
47 -9.3933 2.00000
48 -9.3289 2.00000
49 -9.2874 2.00000
50 -8.6820 2.00000
51 -8.6595 2.00000
52 -8.6126 2.00000
53 -8.4642 2.00000
54 -8.4555 2.00000
55 -8.3656 2.00000
56 -8.2554 2.00000
57 -8.0423 2.00000
58 -7.8388 2.00000
59 -7.7362 2.00000
60 -7.5396 2.00000
61 -7.5324 2.00000
62 -7.4637 2.00000
63 -7.4242 2.00000
64 -7.3108 2.00000
65 -7.2584 2.00000
66 -6.9811 2.00000
67 -6.9168 2.00000
68 -6.8638 2.00000
69 -6.7672 2.00000
70 -6.6635 2.00000
71 -6.6559 2.00000
72 -6.5690 2.00000
73 -6.5476 2.00000
74 -6.4578 2.00000
75 -6.3506 2.00000
76 -6.0499 2.00000
77 -6.0177 2.00000
78 -5.9517 2.00000
79 -5.9138 2.00000
80 -5.8576 2.00000
81 -5.7913 2.00000
82 -5.7777 2.00000
83 -5.6119 2.00000
84 -5.5937 2.00000
85 -5.5234 2.00000
86 -5.4893 2.00000
87 -5.4643 2.00000
88 -5.4317 2.00000
89 -5.4054 2.00000
90 -5.3716 2.00000
91 -5.3593 2.00000
92 -5.3086 2.00000
93 -5.2359 2.00000
94 -5.1869 2.00000
95 -5.1372 2.00000
96 -5.0635 2.00000
97 -5.0006 2.00000
98 -4.9788 2.00000
99 -4.9412 2.00000
100 -4.9234 2.00000
101 -4.8822 2.00000
102 -4.8457 2.00000
103 -4.8141 2.00000
104 -4.7769 2.00000
105 -4.6691 2.00000
106 -4.6405 2.00000
107 -4.6033 2.00000
108 -4.5781 2.00000
109 -4.5135 2.00000
110 -4.4969 2.00000
111 -4.4831 2.00000
112 -4.4350 2.00000
113 -4.3790 2.00000
114 -4.3225 2.00000
115 -4.2882 2.00000
116 -4.2441 2.00000
117 -4.2245 2.00000
118 -4.2023 2.00000
119 -4.1550 2.00000
120 -4.1267 2.00000
121 -4.0252 2.00000
122 -4.0143 2.00000
123 -3.9661 2.00000
124 -3.8936 2.00000
125 -3.8885 2.00000
126 -3.8230 2.00000
127 -3.7968 2.00000
128 -3.7201 2.00000
129 -3.6633 2.00000
130 -3.6069 2.00000
131 -3.4115 2.00000
132 -3.3878 2.00000
133 -3.3436 2.00000
134 -3.3208 2.00000
135 -3.2486 2.00000
136 -3.2394 2.00000
137 -3.0914 2.00000
138 -3.0794 2.00000
139 -3.0698 2.00000
140 -3.0071 2.00000
141 -2.8878 2.00000
142 -2.8418 2.00000
143 -2.6694 2.00000
144 -2.6402 2.00000
145 -2.6047 2.00000
146 -2.4871 2.00000
147 -2.3324 2.00000
148 -2.3299 2.00000
149 -2.2490 2.00000
150 -2.2135 2.00000
151 -2.2082 2.00000
152 -2.1551 2.00000
153 -2.1334 2.00000
154 -2.0386 2.00000
155 -2.0365 2.00000
156 -1.9138 2.00000
157 -1.9025 2.00000
158 -1.8376 2.00000
159 -1.8294 2.00000
160 -1.7020 2.00000
161 -1.6856 2.00000
162 -1.5913 2.00001
163 -1.0735 2.02321
164 -0.8523 0.66100
165 0.3769 -0.00000
166 0.3843 -0.00000
167 0.8428 -0.00000
168 0.8449 -0.00000
169 1.5539 -0.00000
170 1.5725 -0.00000
171 1.6174 -0.00000
172 1.6222 -0.00000
173 1.6353 -0.00000
174 1.6536 -0.00000
175 1.7916 -0.00000
176 1.7933 -0.00000
177 1.9839 -0.00000
178 1.9972 -0.00000
179 2.1999 -0.00000
180 2.2070 -0.00000
181 2.2525 -0.00000
182 2.2610 -0.00000
183 2.3635 -0.00000
184 2.3698 -0.00000
185 2.3886 -0.00000
186 2.3970 -0.00000
187 2.4063 -0.00000
188 2.4190 -0.00000
189 2.6031 -0.00000
190 2.6101 -0.00000
191 2.6404 -0.00000
192 2.6616 -0.00000
193 2.8180 -0.00000
194 2.8355 -0.00000
195 3.3321 -0.00000
196 3.3328 -0.00000
197 3.4249 -0.00000
198 3.4279 -0.00000
199 3.4922 -0.00000
200 3.5037 -0.00000
201 3.5202 -0.00000
202 3.5340 -0.00000
203 3.6229 -0.00000
204 3.6461 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0950 2.00000
2 -24.8800 2.00000
3 -24.5492 2.00000
4 -24.3202 2.00000
5 -21.9211 2.00000
6 -21.6951 2.00000
7 -21.6869 2.00000
8 -21.5809 2.00000
9 -21.1809 2.00000
10 -21.1804 2.00000
11 -21.1780 2.00000
12 -21.1751 2.00000
13 -21.0204 2.00000
14 -20.9624 2.00000
15 -20.7191 2.00000
16 -20.7154 2.00000
17 -20.7008 2.00000
18 -20.5520 2.00000
19 -20.4715 2.00000
20 -20.4236 2.00000
21 -20.4194 2.00000
22 -20.4044 2.00000
23 -15.8687 2.00000
24 -12.1154 2.00000
25 -12.0848 2.00000
26 -11.4683 2.00000
27 -11.4260 2.00000
28 -10.8153 2.00000
29 -10.7615 2.00000
30 -10.3898 2.00000
31 -10.3656 2.00000
32 -10.3365 2.00000
33 -10.3329 2.00000
34 -10.2490 2.00000
35 -10.1703 2.00000
36 -10.1643 2.00000
37 -10.1528 2.00000
38 -10.1343 2.00000
39 -10.0922 2.00000
40 -10.0538 2.00000
41 -10.0402 2.00000
42 -9.7116 2.00000
43 -9.6907 2.00000
44 -9.6524 2.00000
45 -9.6338 2.00000
46 -9.3473 2.00000
47 -9.3182 2.00000
48 -9.2830 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28294.58115-33715.86486 27796.49976 83.88138 -67.33293 -80.75644
Hartree 32724.69592-27423.30663 31763.50319 70.99872 -72.85141 -57.40674
E(xc) -1327.74560 -1329.10358 -1327.23615 0.17998 -0.14926 -0.11143
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Kinetic 4563.69681 4547.80420 4505.80033 18.37651 -11.43820 7.63098
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -3.8045602 -19.4919918 -19.4414614 -0.3508553 -1.7226220 -1.2765743
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external PRESSURE = -10.8519964 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.285E+00 -.447E+03 -.659E+01 0.220E+02 0.469E+03 0.131E+02 -.223E+02 -.213E+02 -.651E+01 0.313E-03 -.872E-02 0.634E-04
0.259E+02 0.621E+03 0.503E+02 -.495E+02 -.642E+03 -.566E+02 0.236E+02 0.210E+02 0.627E+01 0.813E-04 0.537E-02 -.318E-03
0.262E+02 0.622E+03 -.501E+02 -.501E+02 -.643E+03 0.565E+02 0.239E+02 0.210E+02 -.649E+01 0.450E-04 0.438E-02 -.408E-03
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0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.239E+02 0.210E+02 0.640E+01 0.604E-04 0.399E-02 -.218E-03
0.259E+02 0.617E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.206E+02 -.595E+01 0.762E-04 0.501E-02 0.914E-03
0.422E+02 -.319E+03 0.522E+02 -.709E+02 0.321E+03 -.325E+02 0.288E+02 -.150E+01 -.198E+02 0.543E-04 -.888E-02 0.509E-05
-.462E+02 -.442E+03 -.240E+02 0.684E+02 0.463E+03 0.296E+02 -.222E+02 -.209E+02 -.553E+01 -.110E-03 -.876E-02 -.148E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.618E+01 0.388E-04 0.537E-02 -.315E-03
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.649E+01 0.647E-04 0.440E-02 -.398E-03
-.451E+02 -.450E+03 0.621E+01 0.673E+02 0.471E+03 -.128E+02 -.223E+02 -.215E+02 0.671E+01 -.184E-03 -.906E-02 -.208E-02
-.565E+00 -.202E+03 -.120E+02 -.154E+01 0.198E+03 -.520E+01 0.212E+01 0.390E+01 0.172E+02 -.494E-03 -.864E-02 0.202E-02
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.210E+02 0.643E+01 0.507E-04 0.402E-02 -.209E-03
0.260E+02 0.618E+03 -.505E+02 -.497E+02 -.639E+03 0.565E+02 0.237E+02 0.208E+02 -.598E+01 0.697E-04 0.500E-02 0.914E-03
0.404E+02 -.863E+02 0.310E+02 -.455E+02 0.873E+02 -.355E+02 0.511E+01 -.948E+00 0.449E+01 0.902E-04 -.141E-02 -.583E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.825E+00 -.467E+01 0.195E-04 0.838E-03 0.399E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.531E+01 0.871E+00 0.471E+01 0.250E-04 0.651E-03 -.843E-04
0.412E+02 -.854E+02 -.290E+02 -.462E+02 0.864E+02 0.335E+02 0.506E+01 -.106E+01 -.445E+01 -.138E-04 -.139E-02 -.175E-03
0.458E+02 -.125E+03 -.124E+01 -.533E+02 0.132E+03 -.168E+01 0.595E+01 -.675E+01 0.264E+01 0.115E-03 -.163E-02 0.211E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.859E+00 -.471E+01 0.509E-04 0.633E-03 -.168E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.862E+00 0.466E+01 0.288E-04 0.816E-03 0.757E-04
-.364E+02 -.115E+03 0.207E+02 0.420E+02 0.121E+03 -.207E+02 -.564E+01 -.568E+01 -.816E-01 0.103E-03 -.161E-02 0.102E-03
0.375E+02 -.829E+02 0.291E+02 -.426E+02 0.838E+02 -.334E+02 0.512E+01 -.972E+00 0.435E+01 0.481E-04 -.139E-02 -.947E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.830E+00 -.468E+01 0.287E-04 0.832E-03 0.452E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.868E+00 0.471E+01 0.586E-04 0.650E-03 -.114E-03
0.342E+02 -.846E+02 -.332E+02 -.391E+02 0.856E+02 0.375E+02 0.497E+01 -.952E+00 -.440E+01 -.106E-03 -.141E-02 -.184E-03
-.417E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.531E+01 0.865E+00 -.470E+01 0.366E-04 0.629E-03 -.315E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.528E+01 0.837E+00 0.466E+01 0.404E-04 0.815E-03 0.618E-04
0.168E+02 -.132E+03 -.194E+02 -.172E+02 0.138E+03 0.196E+02 0.282E+00 -.618E+01 -.819E-01 -.857E-03 -.628E-02 0.141E-02
0.236E+02 -.465E+03 -.305E+02 -.249E+02 0.465E+03 0.317E+02 0.909E+00 -.175E+01 -.136E+01 -.175E-02 -.181E-01 0.348E-02
-.211E+03 -.750E+03 -.634E+02 0.253E+03 0.763E+03 0.569E+02 -.420E+02 -.133E+02 0.653E+01 0.146E-02 -.131E-01 0.257E-02
-.170E+02 -.755E+03 0.344E+03 0.225E+02 0.774E+03 -.390E+03 -.524E+01 -.185E+02 0.451E+02 -.246E-02 -.145E-01 -.244E-02
0.488E+02 -.779E+03 -.335E+03 -.598E+02 0.796E+03 0.379E+03 0.111E+02 -.170E+02 -.433E+02 0.182E-04 -.124E-01 0.147E-02
0.200E+03 -.737E+03 0.405E+02 -.238E+03 0.748E+03 -.315E+02 0.385E+02 -.109E+02 -.926E+01 -.678E-03 -.129E-01 0.141E-02
0.113E+03 -.818E+03 -.155E+03 -.116E+03 0.828E+03 0.159E+03 0.350E+01 -.102E+02 -.455E+01 -.103E-01 0.248E-02 0.158E-01
-.175E+03 -.764E+03 0.242E+03 0.180E+03 0.765E+03 -.249E+03 -.529E+01 0.403E-02 0.617E+01 0.113E-01 -.149E-01 -.146E-01
-----------------------------------------------------------------------------------------------
-.797E+02 0.990E+01 0.160E+02 -.284E-13 -.682E-12 0.000E+00 0.797E+02 -.979E+01 -.159E+02 -.301E-02 -.123E+00 0.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50075 7.77677 0.68211 -0.000730 0.002042 0.010085
6.50399 9.75370 4.81882 -0.004012 -0.001420 -0.011383
0.75257 7.77479 2.09261 0.000516 -0.001678 -0.011550
0.75487 9.70332 3.44471 -0.003192 -0.005891 0.011215
6.56002 13.71029 4.72679 -0.027589 0.062126 0.066194
0.79144 13.60750 3.32769 0.008034 -0.033094 0.046105
6.50121 11.60729 0.71037 0.007092 -0.028536 0.021865
6.47324 5.80541 4.79196 0.002314 0.005199 -0.008531
0.75944 11.60634 2.08999 0.006315 -0.001932 -0.009367
0.72531 5.78793 3.40236 0.001878 0.000847 0.010382
2.61104 16.67885 5.69039 -0.201909 -0.493664 0.927413
6.50209 7.79125 6.11611 0.005886 -0.002512 0.011874
6.50688 9.71512 10.17658 0.000313 -0.004061 -0.012088
0.75424 7.80253 7.51950 0.003629 -0.013352 -0.014883
0.76194 9.78047 8.80254 -0.001884 -0.032359 0.028935
6.50973 13.59585 10.29775 -0.082600 0.005052 -0.081519
0.75295 13.67263 8.93523 0.111354 1.444445 -0.709676
6.51480 11.75153 6.08931 -0.010931 0.003431 0.007473
6.47326 5.78611 10.21726 0.004583 0.000156 -0.015030
0.76115 11.76329 7.50162 -0.014115 0.022208 0.003726
0.72630 5.80935 8.83084 0.003577 -0.004696 0.009376
2.66817 7.77639 0.68294 0.000518 -0.001108 0.008483
2.67442 9.74344 4.81316 -0.004163 0.010994 -0.008266
4.58483 7.77707 2.09122 -0.000481 -0.001247 -0.009183
4.59132 9.70632 3.44287 -0.000878 -0.018067 0.021105
2.70907 13.65970 4.70073 0.051868 0.337102 0.191633
4.64270 13.63831 3.34588 -0.002824 -0.045403 0.012641
2.68601 11.60472 0.72120 -0.003208 -0.016890 0.013880
2.64161 5.80028 4.79094 0.002931 0.001785 -0.010036
4.60037 11.62565 2.11420 0.008783 -0.040603 -0.047476
4.55746 5.78965 3.40142 0.005944 0.003196 0.010943
2.66834 7.78483 6.11570 0.005134 -0.002907 0.010285
2.67767 9.71566 10.18022 -0.000690 0.003148 -0.004031
4.58525 7.79567 7.51586 0.003688 -0.002572 -0.011201
4.59220 9.76873 8.80242 -0.001149 0.005506 0.009874
2.68004 13.59100 10.31042 -0.026890 0.021754 -0.099170
4.58318 13.67676 8.91328 -0.041765 0.175856 -0.062957
2.68135 11.73031 6.09770 -0.006369 0.059310 0.005975
2.64129 5.78587 10.21825 0.003576 -0.000100 -0.013852
4.59901 11.75301 7.50182 -0.001204 0.027323 0.007358
4.55704 5.80537 8.83093 0.002270 -0.002135 0.010991
4.60160 16.71567 8.03274 -0.178050 -0.012216 -0.077636
2.71639 15.01588 5.64596 0.187361 0.387587 -0.164256
0.85824 14.92842 2.29294 -0.017389 0.051077 -0.037831
2.55782 4.50291 5.86529 -0.005511 -0.002705 -0.001233
0.64047 4.47996 2.34069 -0.007807 -0.005043 -0.001112
2.77006 14.91170 0.50093 0.014580 0.014213 0.060750
0.91208 15.16859 8.15357 1.524338 -2.579743 1.096770
2.55688 4.48051 0.44560 -0.007064 -0.004392 -0.001509
0.64263 4.52205 7.74445 -0.006460 -0.005891 -0.001293
6.52516 15.05700 5.68442 0.023518 -0.026981 -0.062254
4.71068 14.93022 2.27629 -0.044027 0.041214 -0.007642
6.38874 4.51020 5.86866 -0.006541 -0.003664 -0.001176
4.47422 4.48191 2.33932 -0.008091 -0.001626 0.001878
6.60733 14.92574 0.47769 -0.042648 0.036731 0.104532
4.54458 15.07306 8.04646 0.012920 -0.186436 0.052902
6.38971 4.48115 0.44507 -0.007306 -0.003022 -0.001594
4.47304 4.51686 7.74623 -0.006459 -0.006576 -0.000406
0.09347 15.03191 1.64076 0.004482 -0.002873 -0.000300
7.14899 4.42570 6.52061 0.009187 -0.005314 0.003890
1.39893 4.38975 1.68931 0.009070 -0.005202 -0.006798
2.00684 15.03175 1.15298 0.015117 0.002586 -0.025191
0.29057 15.82589 7.89705 -1.523666 1.109426 -0.291143
7.14746 4.39247 1.09784 0.009178 -0.006030 0.003192
1.40404 4.43211 7.09470 0.008043 -0.007404 -0.006064
7.23719 15.73449 5.67301 -0.043301 -0.013315 -0.054978
3.93390 15.03787 1.63539 0.023747 -0.004077 0.038771
3.31702 4.41790 6.51800 0.010601 -0.004654 0.003315
5.23205 4.39206 1.68693 0.008853 -0.003837 -0.004138
5.84319 15.03181 1.13626 0.037747 0.026341 -0.037907
3.31554 4.39106 1.09701 0.007950 -0.004244 0.004509
5.23403 4.43042 7.09539 0.009304 -0.008050 -0.006014
3.47769 18.43539 6.94572 -0.034851 -0.092691 0.113279
3.53326 17.37911 6.92195 -0.425826 -1.537461 -0.141899
6.15397 17.07899 7.81911 0.019942 0.010852 -0.008229
2.77840 17.21520 4.20945 0.218330 0.069882 -0.245798
4.25968 17.23662 9.49774 0.087339 0.037704 0.284961
1.03181 16.92239 5.99308 -0.154510 0.073509 -0.207173
3.30998 20.01271 7.16858 0.511076 -0.195662 -0.685636
4.36393 19.29009 5.75187 -0.036792 1.430732 -0.007151
-----------------------------------------------------------------------------------
total drift: -0.014452 -0.013635 0.054493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.7121209745 eV
energy without entropy= -443.6809445813 energy(sigma->0) = -443.70172884
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.165 1.792
6 0.710 0.928 0.153 1.791
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.626 0.936 0.466 2.028
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.711 0.927 0.154 1.793
17 0.704 0.896 0.149 1.750
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.773
20 0.726 0.917 0.055 1.699
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.704 0.914 0.167 1.784
27 0.711 0.922 0.153 1.786
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.711 0.924 0.154 1.789
37 0.703 0.912 0.169 1.784
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.771
42 0.629 0.956 0.487 2.071
43 1.236 2.958 0.005 4.199
44 1.247 2.936 0.009 4.193
45 1.247 2.933 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.238 2.957 0.009 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.195
52 1.247 2.937 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.972 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.158 0.007 0.001 0.165
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
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 0.136 0.005 0.000 0.141
74 0.964 2.257 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.475 3.752 0.006 5.233
77 1.474 3.754 0.006 5.233
78 1.471 3.757 0.005 5.233
79 1.498 3.567 0.001 5.066
80 1.499 3.568 0.001 5.068
--------------------------------------------------
tot 61.82 110.35 4.99 177.16
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 817.607
User time (sec): 815.724
System time (sec): 1.884
Elapsed time (sec): 817.694
Maximum memory used (kb): 1604524.
Average memory used (kb): N/A
Minor page faults: 179158
Major page faults: 0
Voluntary context switches: 8910