iterations/neb0_image04_iter20_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 12:33:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 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 0.542 0.437- 51 1.65 6 2.36 27 2.37 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 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.336 0.659 0.526- 76 1.60 78 1.64 43 1.65 74 1.69
12 0.849 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 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 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 7 2.35 17 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.63 16 2.36 36 2.38 20 2.42
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.42
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 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 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.39
27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.36 5 2.37
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 31 2.37 10 2.37 32 2.39
30 0.601 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 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 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 2.38
37 0.598 0.540 0.823- 56 1.65 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 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.741- 77 1.60 75 1.61 56 1.65 74 1.70
43 0.356 0.594 0.520- 26 1.65 11 1.65
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.125 0.599 0.756- 63 0.98 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 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 0.743- 37 1.65 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 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 0.040 0.625 0.727- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 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 0.443 0.742 0.649- 79 1.01
74 0.462 0.687 0.636- 11 1.69 42 1.70
75 0.804 0.675 0.721- 42 1.61
76 0.359 0.679 0.387- 11 1.60
77 0.554 0.681 0.877- 42 1.60
78 0.129 0.668 0.557- 11 1.64
79 0.427 0.781 0.667- 73 1.01
80 0.581 0.747 0.513-
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)
0.848406850 0.307150400 0.062888410
0.848838060 0.385139300 0.444667150
0.098309440 0.307026240 0.193014650
0.098520190 0.383175290 0.317774610
0.856393680 0.541562500 0.436547000
0.103198520 0.537306070 0.306977640
0.848117750 0.458379210 0.065763690
0.844866790 0.229327080 0.442140880
0.099170710 0.458323650 0.192677850
0.094782150 0.228597560 0.313962720
0.335916640 0.658777930 0.526198280
0.848701770 0.307698660 0.564456380
0.849141560 0.383741110 0.939102490
0.098570970 0.308204330 0.693986000
0.099528860 0.386328030 0.812362500
0.848585790 0.536894290 0.949971890
0.098526150 0.541675080 0.823409350
0.850195930 0.464008440 0.561762660
0.844937350 0.228538550 0.942686300
0.099231990 0.464462280 0.691902860
0.094969250 0.229475240 0.814865850
0.348334310 0.307130870 0.062969310
0.349111540 0.384753020 0.444078860
0.598394450 0.307189480 0.192941620
0.599299740 0.383342240 0.317747340
0.353515380 0.539784260 0.433926030
0.606184250 0.538610890 0.308859660
0.350994050 0.458319500 0.066859350
0.344872050 0.229087230 0.442022050
0.600533350 0.459137920 0.195292490
0.594895230 0.228714090 0.313913210
0.348307550 0.307440410 0.564379010
0.349617070 0.383775060 0.939519790
0.598485540 0.307895030 0.693505910
0.599314520 0.385830650 0.812161530
0.349839460 0.536675140 0.951141720
0.597768090 0.540134580 0.822918500
0.350040020 0.463247740 0.562728200
0.344880620 0.228526400 0.942790100
0.600291070 0.464228740 0.692141220
0.594863790 0.229297260 0.814864980
0.602066530 0.660311480 0.741168290
0.356113870 0.593784260 0.519752390
0.111961830 0.589505960 0.211332640
0.333871790 0.177853550 0.541147440
0.083622750 0.176962410 0.215945190
0.361901640 0.588809010 0.046361380
0.125069460 0.598728980 0.756178680
0.333726050 0.177008850 0.041130190
0.083929520 0.178690420 0.714492450
0.853004720 0.594272280 0.526101160
0.614303550 0.589818000 0.210565770
0.833754870 0.178160880 0.541459940
0.583934880 0.177098780 0.215838680
0.862143140 0.589417060 0.044231430
0.592958660 0.595298750 0.742747100
0.833878560 0.177039340 0.041071110
0.583770850 0.178441720 0.714690610
0.012356470 0.593592030 0.151221970
0.933020710 0.174784430 0.601600700
0.182681140 0.173369360 0.155867480
0.262185810 0.593581140 0.106167760
0.039708950 0.624644260 0.727378340
0.932852340 0.173480910 0.101255650
0.183379920 0.175080930 0.654596290
0.944594730 0.621210010 0.523408160
0.513643470 0.593895210 0.151056690
0.433005300 0.174447490 0.601348580
0.682907910 0.173504490 0.155676360
0.762815520 0.593648850 0.104656990
0.432796020 0.173450300 0.101213360
0.683157940 0.174979730 0.654675090
0.442898440 0.742431310 0.649081650
0.461892530 0.686754530 0.635924710
0.804210590 0.675211370 0.720936430
0.358867000 0.678811940 0.387084450
0.553669900 0.680580130 0.876813820
0.129013070 0.668248750 0.557348170
0.426500950 0.781371530 0.667361140
0.581418820 0.747242150 0.513483020
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)
0.84840685 0.30715040 0.06288841
0.84883806 0.38513930 0.44466715
0.09830944 0.30702624 0.19301465
0.09852019 0.38317529 0.31777461
0.85639368 0.54156250 0.43654700
0.10319852 0.53730607 0.30697764
0.84811775 0.45837921 0.06576369
0.84486679 0.22932708 0.44214088
0.09917071 0.45832365 0.19267785
0.09478215 0.22859756 0.31396272
0.33591664 0.65877793 0.52619828
0.84870177 0.30769866 0.56445638
0.84914156 0.38374111 0.93910249
0.09857097 0.30820433 0.69398600
0.09952886 0.38632803 0.81236250
0.84858579 0.53689429 0.94997189
0.09852615 0.54167508 0.82340935
0.85019593 0.46400844 0.56176266
0.84493735 0.22853855 0.94268630
0.09923199 0.46446228 0.69190286
0.09496925 0.22947524 0.81486585
0.34833431 0.30713087 0.06296931
0.34911154 0.38475302 0.44407886
0.59839445 0.30718948 0.19294162
0.59929974 0.38334224 0.31774734
0.35351538 0.53978426 0.43392603
0.60618425 0.53861089 0.30885966
0.35099405 0.45831950 0.06685935
0.34487205 0.22908723 0.44202205
0.60053335 0.45913792 0.19529249
0.59489523 0.22871409 0.31391321
0.34830755 0.30744041 0.56437901
0.34961707 0.38377506 0.93951979
0.59848554 0.30789503 0.69350591
0.59931452 0.38583065 0.81216153
0.34983946 0.53667514 0.95114172
0.59776809 0.54013458 0.82291850
0.35004002 0.46324774 0.56272820
0.34488062 0.22852640 0.94279010
0.60029107 0.46422874 0.69214122
0.59486379 0.22929726 0.81486498
0.60206653 0.66031148 0.74116829
0.35611387 0.59378426 0.51975239
0.11196183 0.58950596 0.21133264
0.33387179 0.17785355 0.54114744
0.08362275 0.17696241 0.21594519
0.36190164 0.58880901 0.04636138
0.12506946 0.59872898 0.75617868
0.33372605 0.17700885 0.04113019
0.08392952 0.17869042 0.71449245
0.85300472 0.59427228 0.52610116
0.61430355 0.58981800 0.21056577
0.83375487 0.17816088 0.54145994
0.58393488 0.17709878 0.21583868
0.86214314 0.58941706 0.04423143
0.59295866 0.59529875 0.74274710
0.83387856 0.17703934 0.04107111
0.58377085 0.17844172 0.71469061
0.01235647 0.59359203 0.15122197
0.93302071 0.17478443 0.60160070
0.18268114 0.17336936 0.15586748
0.26218581 0.59358114 0.10616776
0.03970895 0.62464426 0.72737834
0.93285234 0.17348091 0.10125565
0.18337992 0.17508093 0.65459629
0.94459473 0.62121001 0.52340816
0.51364347 0.59389521 0.15105669
0.43300530 0.17444749 0.60134858
0.68290791 0.17350449 0.15567636
0.76281552 0.59364885 0.10465699
0.43279602 0.17345030 0.10121336
0.68315794 0.17497973 0.65467509
0.44289844 0.74243131 0.64908165
0.46189253 0.68675453 0.63592471
0.80421059 0.67521137 0.72093643
0.35886700 0.67881194 0.38708445
0.55366990 0.68058013 0.87681382
0.12901307 0.66824875 0.55734817
0.42650095 0.78137153 0.66736114
0.58141882 0.74724215 0.51348302
position of ions in cartesian coordinates (Angst):
6.50142653 7.77895246 0.68153805
6.50473094 9.75411494 4.81897352
0.75335507 7.77580796 2.09174995
0.75497007 9.70437403 3.44380607
6.56263041 13.71572019 4.73097334
0.79082058 13.60792099 3.32679650
6.49921113 11.60900355 0.71269821
6.47429870 5.80798349 4.79159567
0.75995507 11.60759642 2.08809996
0.72632509 5.78950752 3.40249563
2.57416280 16.68434161 5.70254757
6.50368653 7.79283780 6.11716055
6.50705669 9.71870410 10.17729785
0.75535920 7.80564450 7.52090672
0.76269961 9.78422095 8.80378363
6.50279777 13.59749217 10.29509236
0.75501574 13.71857141 8.92350121
6.51513643 11.75157055 6.08796800
6.47483941 5.78801303 10.21613653
0.76042466 11.76306460 7.49833119
0.72775886 5.81173582 8.83091308
2.66932065 7.77845784 0.68241478
2.67527664 9.74433194 4.81259807
4.58555651 7.77994221 2.09095850
4.59249384 9.70860224 3.44351054
2.70902371 13.67068413 4.70256921
4.64525053 13.64096712 3.34719244
2.68970250 11.60749132 0.72457216
2.64278901 5.80190900 4.79030788
4.60194711 11.62821879 2.11643549
4.55874164 5.79245879 3.40195907
2.66911559 7.78629731 6.11632207
2.67915057 9.71956392 10.18182024
4.58625454 7.79781111 7.51570386
4.59260710 9.77162421 8.80160566
2.68085477 13.59194193 10.30777012
4.58075665 13.67955640 8.91818174
2.68239168 11.73230491 6.09843181
2.64285468 5.78770531 10.21726144
4.60009050 11.75714991 7.50091436
4.55850071 5.80722827 8.83090365
4.61369603 16.72318060 8.03223346
2.72893620 15.03829893 5.63269179
0.85797470 14.92994584 2.29026677
2.55849291 4.50435458 5.86455551
0.64080950 4.48178539 2.34025417
2.77328846 14.91229475 0.50243033
0.95841978 15.16352989 8.19490496
2.55737609 4.48296154 0.44573856
0.64316030 4.52554932 7.74314045
6.53666047 15.05065862 5.70149506
4.70746953 14.93784863 2.28195600
6.38914694 4.51213808 5.86794215
4.47475138 4.48523912 2.33909989
6.60668910 14.92769434 0.47934751
4.54390151 15.07665520 8.04934344
6.39009479 4.48373373 0.44509830
4.47349440 4.51925069 7.74528796
0.09468887 15.03343047 1.63883181
7.14983100 4.42662543 6.51970320
1.39990384 4.39078709 1.68917641
2.00915608 15.03315467 1.15056762
0.30429365 15.81986546 7.88278819
7.14854077 4.39361222 1.09733381
1.40525866 4.43413465 7.09403019
7.23852388 15.73288896 5.67231032
3.93610127 15.04110887 1.63704062
3.31816291 4.41809202 6.51697091
5.23319161 4.39420941 1.68710519
5.84553161 15.03486950 1.13419501
3.31655918 4.39283699 1.09687550
5.23510761 4.43157164 7.09488417
3.39397504 18.80296384 7.03426660
3.53952865 17.39288258 6.89168142
6.16274617 17.10053820 7.81297554
2.75003371 17.19172695 4.19493483
4.24282781 17.23650849 9.50225934
0.98864006 16.92420149 6.04012703
3.26831943 19.78917164 7.23236619
4.45547056 18.92480414 5.56474899
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2357
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090298E+04 (-0.1160953E+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 = 22724.98138290
-Hartree energ DENC = -36907.07115732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70238998
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01597301
eigenvalues EBANDS = -537.41767920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.29826226 eV
energy without entropy = 2090.28228924 energy(sigma->0) = 2090.29293792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230637E+04 (-0.2139641E+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 = 22724.98138290
-Hartree energ DENC = -36907.07115732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70238998
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00778288
eigenvalues EBANDS = -2768.03121051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.33902495 eV
energy without entropy = -140.33124207 energy(sigma->0) = -140.33643065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3252667E+03 (-0.3217733E+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 = 22724.98138290
-Hartree energ DENC = -36907.07115732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70238998
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02990317
eigenvalues EBANDS = -3093.27575874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.60569347 eV
energy without entropy = -465.57579030 energy(sigma->0) = -465.59572575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1240714E+02 (-0.1235283E+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 = 22724.98138290
-Hartree energ DENC = -36907.07115732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70238998
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03164034
eigenvalues EBANDS = -3105.68115754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.01282943 eV
energy without entropy = -477.98118909 energy(sigma->0) = -478.00228265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4818831E+00 (-0.4816206E+00)
number of electron 325.9999971 magnetization
augmentation part 12.2598518 magnetization
Broyden mixing:
rms(total) = 0.42881E+01 rms(broyden)= 0.42849E+01
rms(prec ) = 0.44855E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -36907.07115732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70238998
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03166316
eigenvalues EBANDS = -3106.16301784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.49471256 eV
energy without entropy = -478.46304939 energy(sigma->0) = -478.48415817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3070275E+02 (-0.1464477E+02)
number of electron 326.0000012 magnetization
augmentation part 8.4064298 magnetization
Broyden mixing:
rms(total) = 0.38058E+01 rms(broyden)= 0.38034E+01
rms(prec ) = 0.40962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37303.29754373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38527034
PAW double counting = 19900.17112172 -19231.42242926
entropy T*S EENTRO = -0.00527447
eigenvalues EBANDS = -2699.48636846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.79196674 eV
energy without entropy = -447.78669228 energy(sigma->0) = -447.79020859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6151188E+01 (-0.2497000E+02)
number of electron 325.9999975 magnetization
augmentation part 9.4514111 magnetization
Broyden mixing:
rms(total) = 0.20773E+01 rms(broyden)= 0.20741E+01
rms(prec ) = 0.21961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7782
1.1552 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37332.55559606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18729484
PAW double counting = 23936.57946827 -23266.49103275
entropy T*S EENTRO = -0.02789565
eigenvalues EBANDS = -2677.49865080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.94315504 eV
energy without entropy = -453.91525939 energy(sigma->0) = -453.93385649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6073597E+01 (-0.9101707E+00)
number of electron 325.9999976 magnetization
augmentation part 9.5157475 magnetization
Broyden mixing:
rms(total) = 0.12863E+01 rms(broyden)= 0.12861E+01
rms(prec ) = 0.13970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
0.4547 0.9614 2.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37375.46855386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51610676
PAW double counting = 29141.67394698 -28472.21379194
entropy T*S EENTRO = 0.00215913
eigenvalues EBANDS = -2632.24268211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.86955794 eV
energy without entropy = -447.87171706 energy(sigma->0) = -447.87027765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2085612E+01 (-0.2362020E+01)
number of electron 325.9999984 magnetization
augmentation part 8.9493733 magnetization
Broyden mixing:
rms(total) = 0.98399E+00 rms(broyden)= 0.97803E+00
rms(prec ) = 0.10478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
2.0605 0.9921 0.4316 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37401.58114311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57340379
PAW double counting = 34995.45178235 -34327.07580488
entropy T*S EENTRO = 0.03843991
eigenvalues EBANDS = -2609.05388075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78394557 eV
energy without entropy = -445.82238548 energy(sigma->0) = -445.79675888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7304775E+00 (-0.4399085E+00)
number of electron 325.9999986 magnetization
augmentation part 8.8800604 magnetization
Broyden mixing:
rms(total) = 0.94328E+00 rms(broyden)= 0.94280E+00
rms(prec ) = 0.10043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
1.9296 0.9957 0.4418 0.5193 0.5193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37402.78669746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70026614
PAW double counting = 35176.46300067 -34507.90724210
entropy T*S EENTRO = -0.03937835
eigenvalues EBANDS = -2607.34667408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05346807 eV
energy without entropy = -445.01408972 energy(sigma->0) = -445.04034195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7627046E+00 (-0.1412244E+00)
number of electron 325.9999980 magnetization
augmentation part 9.0823062 magnetization
Broyden mixing:
rms(total) = 0.65539E+00 rms(broyden)= 0.65413E+00
rms(prec ) = 0.71433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
1.7618 0.9595 0.8508 0.8508 0.4612 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37402.60554091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17693737
PAW double counting = 34650.04309079 -33981.05150115
entropy T*S EENTRO = 0.02670423
eigenvalues EBANDS = -2606.74371086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29076342 eV
energy without entropy = -444.31746765 energy(sigma->0) = -444.29966483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4885676E-01 (-0.6626848E+00)
number of electron 325.9999979 magnetization
augmentation part 9.4811476 magnetization
Broyden mixing:
rms(total) = 0.67819E+00 rms(broyden)= 0.67224E+00
rms(prec ) = 0.78868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
2.1467 0.9990 0.9990 0.7076 0.7076 0.4449 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37403.37134367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94115421
PAW double counting = 34160.66344898 -33491.37500262
entropy T*S EENTRO = 0.01791868
eigenvalues EBANDS = -2605.98133935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24190666 eV
energy without entropy = -444.25982533 energy(sigma->0) = -444.24787955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1843628E+00 (-0.4436717E+00)
number of electron 325.9999972 magnetization
augmentation part 8.8466602 magnetization
Broyden mixing:
rms(total) = 0.96158E+00 rms(broyden)= 0.95492E+00
rms(prec ) = 0.10273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7985
2.1778 0.9848 0.9848 0.7393 0.7393 0.4496 0.2301 0.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37403.99786273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12415177
PAW double counting = 34866.42757161 -34197.19729028
entropy T*S EENTRO = -0.05852135
eigenvalues EBANDS = -2606.58757559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42626945 eV
energy without entropy = -444.36774811 energy(sigma->0) = -444.40676234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2037249E+00 (-0.1053047E+00)
number of electron 325.9999984 magnetization
augmentation part 8.8847378 magnetization
Broyden mixing:
rms(total) = 0.66962E+00 rms(broyden)= 0.66663E+00
rms(prec ) = 0.73173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
2.0743 1.0377 1.0377 0.9505 0.5251 0.5251 0.4010 0.2286 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37404.93412241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23908304
PAW double counting = 34969.66753457 -34300.42350730
entropy T*S EENTRO = -0.10688758
eigenvalues EBANDS = -2605.52790199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22254455 eV
energy without entropy = -444.11565698 energy(sigma->0) = -444.18691536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3509124E+00 (-0.9994695E-01)
number of electron 325.9999976 magnetization
augmentation part 9.0671636 magnetization
Broyden mixing:
rms(total) = 0.28787E+00 rms(broyden)= 0.28640E+00
rms(prec ) = 0.30903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
1.9555 1.9555 1.1225 0.7310 0.7310 0.5785 0.5785 0.4142 0.2396 0.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37404.86704816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93022670
PAW double counting = 34630.73921506 -33961.30923441
entropy T*S EENTRO = -0.08615179
eigenvalues EBANDS = -2605.14189669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87163218 eV
energy without entropy = -443.78548039 energy(sigma->0) = -443.84291492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4737977E-01 (-0.8390288E-01)
number of electron 325.9999979 magnetization
augmentation part 9.3178382 magnetization
Broyden mixing:
rms(total) = 0.35801E+00 rms(broyden)= 0.35609E+00
rms(prec ) = 0.40241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8893
2.3115 2.0478 1.1123 0.9422 0.9422 0.6297 0.4893 0.4893 0.4383 0.2415
0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37404.92319768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92148347
PAW double counting = 34451.05657920 -33781.47978627
entropy T*S EENTRO = -0.07648329
eigenvalues EBANDS = -2605.28086449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91901195 eV
energy without entropy = -443.84252866 energy(sigma->0) = -443.89351752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3468612E-01 (-0.3969135E-01)
number of electron 325.9999980 magnetization
augmentation part 9.1527625 magnetization
Broyden mixing:
rms(total) = 0.17136E+00 rms(broyden)= 0.17048E+00
rms(prec ) = 0.18042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
2.4953 1.6622 1.6622 0.8889 0.8889 0.7145 0.7145 0.4363 0.4596 0.4596
0.2409 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37404.48416916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12965822
PAW double counting = 34534.09533280 -33864.53139884
entropy T*S EENTRO = -0.08823152
eigenvalues EBANDS = -2605.86877443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88432583 eV
energy without entropy = -443.79609431 energy(sigma->0) = -443.85491532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1108127E-02 (-0.2129317E-02)
number of electron 325.9999981 magnetization
augmentation part 9.1589078 magnetization
Broyden mixing:
rms(total) = 0.72565E-01 rms(broyden)= 0.71397E-01
rms(prec ) = 0.76938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
2.6693 1.9829 1.9829 0.8115 0.8115 0.9317 0.7923 0.7923 0.4659 0.4659
0.4360 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.20863000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21800996
PAW double counting = 34643.88824678 -33974.37725321
entropy T*S EENTRO = -0.08171823
eigenvalues EBANDS = -2604.18513010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88321770 eV
energy without entropy = -443.80149947 energy(sigma->0) = -443.85597829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1710913E-01 (-0.2381818E-02)
number of electron 325.9999982 magnetization
augmentation part 9.1920365 magnetization
Broyden mixing:
rms(total) = 0.59489E-01 rms(broyden)= 0.57037E-01
rms(prec ) = 0.61740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9689
2.7238 1.8677 1.8677 1.3439 0.7864 0.7864 0.9264 0.7582 0.7582 0.4656
0.4656 0.4357 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37407.36442174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25980549
PAW double counting = 34681.60248533 -34012.09146949
entropy T*S EENTRO = -0.07098973
eigenvalues EBANDS = -2603.09899381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90032684 eV
energy without entropy = -443.82933711 energy(sigma->0) = -443.87666359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5720321E-02 (-0.3178117E-03)
number of electron 325.9999982 magnetization
augmentation part 9.1815162 magnetization
Broyden mixing:
rms(total) = 0.11781E-01 rms(broyden)= 0.11496E-01
rms(prec ) = 0.14190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9877
2.7440 2.1349 2.1349 1.1482 0.9868 0.9868 0.7222 0.7222 0.7451 0.7451
0.4650 0.4650 0.4357 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37407.33654079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26428974
PAW double counting = 34666.87294442 -33997.35069649
entropy T*S EENTRO = -0.07736975
eigenvalues EBANDS = -2603.14193140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90604716 eV
energy without entropy = -443.82867741 energy(sigma->0) = -443.88025724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2649351E-02 (-0.9173561E-04)
number of electron 325.9999982 magnetization
augmentation part 9.1890251 magnetization
Broyden mixing:
rms(total) = 0.27804E-01 rms(broyden)= 0.27749E-01
rms(prec ) = 0.31152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
3.0026 2.5677 1.5445 1.5445 1.4506 0.8939 0.8939 0.7584 0.7584 0.8065
0.7131 0.4651 0.4651 0.4356 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37407.37976978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26803242
PAW double counting = 34671.52813893 -34002.00751707
entropy T*S EENTRO = -0.07559046
eigenvalues EBANDS = -2603.10524766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90869651 eV
energy without entropy = -443.83310605 energy(sigma->0) = -443.88349969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1819945E-02 (-0.1125581E-03)
number of electron 325.9999981 magnetization
augmentation part 9.1936841 magnetization
Broyden mixing:
rms(total) = 0.30969E-01 rms(broyden)= 0.30894E-01
rms(prec ) = 0.35755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
2.9051 2.6191 1.7061 1.7061 1.3728 1.0959 0.8774 0.8774 0.7509 0.7509
0.4650 0.4650 0.7557 0.6695 0.4357 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37407.14747869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26631582
PAW double counting = 34654.95606005 -33985.43074304
entropy T*S EENTRO = -0.07836027
eigenvalues EBANDS = -2603.33956743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91051645 eV
energy without entropy = -443.83215618 energy(sigma->0) = -443.88439636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1018877E-02 (-0.6294835E-03)
number of electron 325.9999981 magnetization
augmentation part 9.1726214 magnetization
Broyden mixing:
rms(total) = 0.15779E-01 rms(broyden)= 0.15499E-01
rms(prec ) = 0.17532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
3.0163 2.4676 2.4676 1.3752 1.3752 1.0082 1.0082 0.9499 0.9499 0.7378
0.7378 0.6844 0.6844 0.4649 0.4649 0.4357 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.83598214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27201174
PAW double counting = 34661.03857501 -33991.51615644
entropy T*S EENTRO = -0.07642688
eigenvalues EBANDS = -2603.65681373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91153533 eV
energy without entropy = -443.83510845 energy(sigma->0) = -443.88605970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1312122E-02 (-0.2401141E-04)
number of electron 325.9999981 magnetization
augmentation part 9.1730862 magnetization
Broyden mixing:
rms(total) = 0.12176E-01 rms(broyden)= 0.12123E-01
rms(prec ) = 0.13604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
2.8062 2.8062 2.4060 1.7215 1.7215 1.0473 0.9899 0.9899 0.9235 0.9235
0.7365 0.7365 0.4649 0.4649 0.6823 0.6740 0.4357 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.77199616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27421267
PAW double counting = 34666.84107638 -33997.31867671
entropy T*S EENTRO = -0.07751819
eigenvalues EBANDS = -2603.72320256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91284745 eV
energy without entropy = -443.83532926 energy(sigma->0) = -443.88700806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.7654313E-03 (-0.8455167E-04)
number of electron 325.9999981 magnetization
augmentation part 9.1810504 magnetization
Broyden mixing:
rms(total) = 0.59105E-02 rms(broyden)= 0.57924E-02
rms(prec ) = 0.65498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
3.9367 2.6069 2.4163 1.1819 1.1819 1.3136 1.3136 1.2187 1.2187 0.8915
0.8915 0.7385 0.7385 0.4649 0.4649 0.6615 0.6615 0.4357 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.62329316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26536383
PAW double counting = 34663.11848577 -33993.59357556
entropy T*S EENTRO = -0.07733456
eigenvalues EBANDS = -2603.86651632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91361288 eV
energy without entropy = -443.83627833 energy(sigma->0) = -443.88783470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.6335799E-03 (-0.7847416E-04)
number of electron 325.9999981 magnetization
augmentation part 9.1737031 magnetization
Broyden mixing:
rms(total) = 0.10805E-01 rms(broyden)= 0.10741E-01
rms(prec ) = 0.12213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
4.9547 2.7792 2.3440 1.8516 1.8516 1.4481 1.4481 1.0701 0.8982 0.8982
0.9082 0.9082 0.7311 0.7311 0.4649 0.4649 0.6905 0.6572 0.4357 0.2410
0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.45885587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26941326
PAW double counting = 34661.41116018 -33991.88801585
entropy T*S EENTRO = -0.07755006
eigenvalues EBANDS = -2604.03365523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91424646 eV
energy without entropy = -443.83669640 energy(sigma->0) = -443.88839644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2322157E-03 (-0.2533803E-04)
number of electron 325.9999981 magnetization
augmentation part 9.1770507 magnetization
Broyden mixing:
rms(total) = 0.45675E-02 rms(broyden)= 0.45394E-02
rms(prec ) = 0.50896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
6.0257 2.7148 2.0502 2.0502 2.0752 1.2415 1.2415 1.0290 1.0290 0.8395
0.8395 0.7343 0.7343 0.8446 0.8446 0.4649 0.4649 0.6810 0.6810 0.4357
0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.39540956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26659590
PAW double counting = 34659.92816761 -33990.40610985
entropy T*S EENTRO = -0.07731605
eigenvalues EBANDS = -2604.09366384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91447868 eV
energy without entropy = -443.83716263 energy(sigma->0) = -443.88870666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.6435577E-04 (-0.9689960E-05)
number of electron 325.9999981 magnetization
augmentation part 9.1796108 magnetization
Broyden mixing:
rms(total) = 0.16732E-02 rms(broyden)= 0.16243E-02
rms(prec ) = 0.17980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
6.1603 2.7141 2.1302 2.1302 1.5320 1.4387 1.4387 0.9631 0.9631 0.8909
0.8909 0.9338 0.9338 0.7307 0.7307 0.8293 0.4649 0.4649 0.4357 0.7073
0.6430 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.39484620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26536093
PAW double counting = 34659.31734702 -33989.79367571
entropy T*S EENTRO = -0.07767197
eigenvalues EBANDS = -2604.09431422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91454304 eV
energy without entropy = -443.83687107 energy(sigma->0) = -443.88865238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.3624068E-04 (-0.2973499E-05)
number of electron 325.9999981 magnetization
augmentation part 9.1796578 magnetization
Broyden mixing:
rms(total) = 0.15914E-02 rms(broyden)= 0.15832E-02
rms(prec ) = 0.17692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
6.6314 2.7118 2.2863 2.1775 2.1775 1.3080 1.3080 0.8858 0.8858 1.1294
1.0137 1.0137 0.9118 0.9118 0.7324 0.7324 0.4649 0.4649 0.4357 0.7303
0.7303 0.6435 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.38721749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26551214
PAW double counting = 34659.44321664 -33989.91933161
entropy T*S EENTRO = -0.07779949
eigenvalues EBANDS = -2604.10221658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91457928 eV
energy without entropy = -443.83677978 energy(sigma->0) = -443.88864611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4297785E-04 (-0.3285093E-06)
number of electron 325.9999981 magnetization
augmentation part 9.1794761 magnetization
Broyden mixing:
rms(total) = 0.90445E-03 rms(broyden)= 0.90266E-03
rms(prec ) = 0.10134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
7.1002 2.8579 2.6491 2.2562 2.2562 1.4884 1.4884 0.8969 0.8969 1.0571
1.0571 0.8924 0.8924 0.9527 0.9527 0.7314 0.7314 0.4649 0.4649 0.8331
0.4357 0.7067 0.6483 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.36421627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26523992
PAW double counting = 34660.04813780 -33990.52455841
entropy T*S EENTRO = -0.07769329
eigenvalues EBANDS = -2604.12478911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91462225 eV
energy without entropy = -443.83692897 energy(sigma->0) = -443.88872449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3284565E-04 (-0.7930377E-06)
number of electron 325.9999981 magnetization
augmentation part 9.1788052 magnetization
Broyden mixing:
rms(total) = 0.72287E-03 rms(broyden)= 0.71542E-03
rms(prec ) = 0.81397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
7.4627 2.9087 2.9087 2.1267 2.1267 1.6421 1.6421 1.2608 1.2608 0.9028
0.9028 1.1827 0.8900 0.8900 0.9216 0.9216 0.7314 0.7314 0.4649 0.4649
0.4357 0.7514 0.7294 0.6444 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.35037143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26570947
PAW double counting = 34660.58808919 -33991.06492722
entropy T*S EENTRO = -0.07761155
eigenvalues EBANDS = -2604.13880068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91465510 eV
energy without entropy = -443.83704355 energy(sigma->0) = -443.88878458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1454848E-04 (-0.1396071E-06)
number of electron 325.9999981 magnetization
augmentation part 9.1788929 magnetization
Broyden mixing:
rms(total) = 0.30267E-03 rms(broyden)= 0.30041E-03
rms(prec ) = 0.34538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
7.5066 3.3536 2.7797 2.1235 2.1235 2.1747 1.3332 1.3332 1.2399 1.2399
0.9035 0.9035 0.8880 0.8880 0.7313 0.7313 0.4649 0.4649 0.8868 0.8868
0.4357 0.8263 0.8263 0.7147 0.6451 0.2410 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.34492264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26582418
PAW double counting = 34660.40957691 -33990.88633964
entropy T*S EENTRO = -0.07767221
eigenvalues EBANDS = -2604.14439335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91466965 eV
energy without entropy = -443.83699743 energy(sigma->0) = -443.88877891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6146794E-05 (-0.6319117E-07)
number of electron 325.9999981 magnetization
augmentation part 9.1788929 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22724.98138290
-Hartree energ DENC = -37406.33607461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26549594
PAW double counting = 34660.27236268 -33990.74900438
entropy T*S EENTRO = -0.07769108
eigenvalues EBANDS = -2604.15302145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91467579 eV
energy without entropy = -443.83698471 energy(sigma->0) = -443.88877877
--------------------------------------------------------------------------------------------------------
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 -89.8718 2 -89.8995 3 -89.8718 4 -89.8782 5 -90.0148
6 -90.0197 7 -89.7521 8 -90.2148 9 -89.7545 10 -90.2070
11 -90.4998 12 -89.8477 13 -89.8825 14 -89.8558 15 -89.9271
16 -90.0116 17 -90.0158 18 -89.8477 19 -90.2025 20 -89.8515
21 -90.2111 22 -89.8698 23 -89.9126 24 -89.8708 25 -89.8674
26 -90.1010 27 -90.0098 28 -89.7222 29 -90.2168 30 -89.7400
31 -90.2087 32 -89.8514 33 -89.8832 34 -89.8542 35 -89.9250
36 -89.9633 37 -90.1257 38 -89.8752 39 -90.2017 40 -89.8923
41 -90.2133 42 -90.4540 43 -76.5270 44 -76.8081 45 -76.9871
46 -76.9908 47 -76.7159 48 -76.5654 49 -76.9895 50 -76.9892
51 -76.5235 52 -76.7596 53 -76.9832 54 -76.9895 55 -76.7840
56 -76.6283 57 -76.9906 58 -76.9856 59 -40.0219 60 -40.2911
61 -40.3235 62 -39.9303 63 -40.4186 64 -40.3199 65 -40.2956
66 -40.3435 67 -39.9214 68 -40.2991 69 -40.3200 70 -39.9614
71 -40.3222 72 -40.2912 73 -37.2467 74 -68.3937 75 -80.7461
76 -80.3769 77 -80.4446 78 -80.9572 79 -77.8774 80 -77.9301
E-fermi : -0.9170 XC(G=0): -5.5439 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1392 2.00000
2 -25.0311 2.00000
3 -24.4684 2.00000
4 -24.4490 2.00000
5 -22.0707 2.00000
6 -21.7296 2.00000
7 -21.6863 2.00000
8 -21.5902 2.00000
9 -21.1981 2.00000
10 -21.1977 2.00000
11 -21.1949 2.00000
12 -21.1926 2.00000
13 -21.0172 2.00000
14 -20.9830 2.00000
15 -20.8663 2.00000
16 -20.7821 2.00000
17 -20.7582 2.00000
18 -20.6974 2.00000
19 -20.6479 2.00000
20 -20.5978 2.00000
21 -20.5065 2.00000
22 -20.4257 2.00000
23 -15.4712 2.00000
24 -12.3872 2.00000
25 -11.7016 2.00000
26 -11.3871 2.00000
27 -11.3128 2.00000
28 -10.9649 2.00000
29 -10.9403 2.00000
30 -10.7551 2.00000
31 -10.6272 2.00000
32 -10.4549 2.00000
33 -10.4366 2.00000
34 -10.3339 2.00000
35 -10.3191 2.00000
36 -10.2294 2.00000
37 -10.2010 2.00000
38 -10.1019 2.00000
39 -10.0671 2.00000
40 -10.0563 2.00000
41 -9.7280 2.00000
42 -9.6911 2.00000
43 -9.6513 2.00000
44 -9.6398 2.00000
45 -9.5144 2.00000
46 -9.3990 2.00000
47 -9.3100 2.00000
48 -9.1800 2.00000
49 -9.0965 2.00000
50 -8.8830 2.00000
51 -8.8674 2.00000
52 -8.7188 2.00000
53 -8.6889 2.00000
54 -8.4905 2.00000
55 -8.3388 2.00000
56 -8.1336 2.00000
57 -8.0517 2.00000
58 -7.9576 2.00000
59 -7.8227 2.00000
60 -7.8121 2.00000
61 -7.6972 2.00000
62 -7.6552 2.00000
63 -7.5890 2.00000
64 -7.4920 2.00000
65 -7.1449 2.00000
66 -7.0613 2.00000
67 -7.0140 2.00000
68 -6.9623 2.00000
69 -6.9387 2.00000
70 -6.8927 2.00000
71 -6.8796 2.00000
72 -6.8510 2.00000
73 -6.7749 2.00000
74 -6.6698 2.00000
75 -6.6262 2.00000
76 -6.5627 2.00000
77 -6.4626 2.00000
78 -6.3459 2.00000
79 -6.2911 2.00000
80 -6.2466 2.00000
81 -5.9905 2.00000
82 -5.8522 2.00000
83 -5.7822 2.00000
84 -5.7409 2.00000
85 -5.7317 2.00000
86 -5.7144 2.00000
87 -5.6261 2.00000
88 -5.5924 2.00000
89 -5.5700 2.00000
90 -5.4805 2.00000
91 -5.3583 2.00000
92 -5.3219 2.00000
93 -5.1854 2.00000
94 -5.1298 2.00000
95 -5.0632 2.00000
96 -5.0168 2.00000
97 -5.0134 2.00000
98 -4.9800 2.00000
99 -4.8885 2.00000
100 -4.8732 2.00000
101 -4.7892 2.00000
102 -4.7476 2.00000
103 -4.7188 2.00000
104 -4.7031 2.00000
105 -4.6577 2.00000
106 -4.6494 2.00000
107 -4.6432 2.00000
108 -4.5658 2.00000
109 -4.5550 2.00000
110 -4.4981 2.00000
111 -4.4697 2.00000
112 -4.4503 2.00000
113 -4.4241 2.00000
114 -4.3937 2.00000
115 -4.3845 2.00000
116 -4.2371 2.00000
117 -4.1912 2.00000
118 -4.1384 2.00000
119 -4.1327 2.00000
120 -4.0740 2.00000
121 -4.0585 2.00000
122 -4.0121 2.00000
123 -3.7800 2.00000
124 -3.7530 2.00000
125 -3.7396 2.00000
126 -3.7230 2.00000
127 -3.6136 2.00000
128 -3.5566 2.00000
129 -3.5145 2.00000
130 -3.4994 2.00000
131 -3.4783 2.00000
132 -3.4675 2.00000
133 -3.2225 2.00000
134 -3.1833 2.00000
135 -3.1374 2.00000
136 -2.7791 2.00000
137 -2.6615 2.00000
138 -2.6491 2.00000
139 -2.5759 2.00000
140 -2.4814 2.00000
141 -2.3528 2.00000
142 -2.3429 2.00000
143 -2.3360 2.00000
144 -2.3191 2.00000
145 -2.2719 2.00000
146 -2.2590 2.00000
147 -2.2431 2.00000
148 -2.2088 2.00000
149 -2.1747 2.00000
150 -2.1564 2.00000
151 -2.1269 2.00000
152 -1.9916 2.00000
153 -1.9796 2.00000
154 -1.9648 2.00000
155 -1.8293 2.00000
156 -1.7631 2.00000
157 -1.6612 2.00000
158 -1.5730 2.00004
159 -1.4690 2.00067
160 -1.2085 2.05899
161 -1.0099 1.70043
162 -0.9894 1.57045
163 -0.9137 0.97228
164 -0.6744 -0.07087
165 0.2826 -0.00000
166 0.6071 -0.00000
167 0.6147 -0.00000
168 0.6752 -0.00000
169 0.6797 -0.00000
170 0.6845 -0.00000
171 0.8617 -0.00000
172 0.8872 -0.00000
173 0.9375 -0.00000
174 0.9711 -0.00000
175 1.0329 -0.00000
176 1.1780 -0.00000
177 1.1987 -0.00000
178 1.3450 -0.00000
179 1.5352 -0.00000
180 1.5735 -0.00000
181 1.6808 -0.00000
182 1.6862 -0.00000
183 2.0482 -0.00000
184 2.0547 -0.00000
185 2.1152 -0.00000
186 2.1908 -0.00000
187 2.2254 -0.00000
188 2.2527 -0.00000
189 2.3748 -0.00000
190 2.4124 -0.00000
191 2.4365 -0.00000
192 2.4592 -0.00000
193 2.4913 -0.00000
194 2.5235 -0.00000
195 2.5456 -0.00000
196 2.7814 -0.00000
197 2.7861 -0.00000
198 2.8509 -0.00000
199 2.9673 -0.00000
200 3.1210 -0.00000
201 3.1467 -0.00000
202 3.1549 -0.00000
203 3.1693 -0.00000
204 3.1746 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1373 2.00000
2 -25.0318 2.00000
3 -24.4679 2.00000
4 -24.4483 2.00000
5 -22.0700 2.00000
6 -21.5724 2.00000
7 -21.5706 2.00000
8 -21.5393 2.00000
9 -21.5375 2.00000
10 -21.4374 2.00000
11 -21.3939 2.00000
12 -20.8790 2.00000
13 -20.8769 2.00000
14 -20.8614 2.00000
15 -20.8393 2.00000
16 -20.8366 2.00000
17 -20.7895 2.00000
18 -20.6521 2.00000
19 -20.6140 2.00000
20 -20.5972 2.00000
21 -20.5782 2.00000
22 -20.4892 2.00000
23 -15.4703 2.00000
24 -11.8587 2.00000
25 -11.8530 2.00000
26 -11.2228 2.00000
27 -11.2161 2.00000
28 -10.9970 2.00000
29 -10.9656 2.00000
30 -10.8512 2.00000
31 -10.8451 2.00000
32 -10.7460 2.00000
33 -10.6558 2.00000
34 -10.5586 2.00000
35 -10.5456 2.00000
36 -10.3635 2.00000
37 -10.3202 2.00000
38 -10.3104 2.00000
39 -10.2803 2.00000
40 -9.7416 2.00000
41 -9.7273 2.00000
42 -9.6981 2.00000
43 -9.5940 2.00000
44 -9.5873 2.00000
45 -9.4605 2.00000
46 -9.4153 2.00000
47 -9.4121 2.00000
48 -9.3976 2.00000
49 -9.3392 2.00000
50 -8.6973 2.00000
51 -8.6917 2.00000
52 -8.6571 2.00000
53 -8.4862 2.00000
54 -8.4773 2.00000
55 -8.3909 2.00000
56 -8.2840 2.00000
57 -8.0728 2.00000
58 -7.8977 2.00000
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60 -7.5632 2.00000
61 -7.5552 2.00000
62 -7.4866 2.00000
63 -7.4491 2.00000
64 -7.3528 2.00000
65 -7.2557 2.00000
66 -7.0518 2.00000
67 -6.9011 2.00000
68 -6.8688 2.00000
69 -6.8281 2.00000
70 -6.7167 2.00000
71 -6.6805 2.00000
72 -6.6286 2.00000
73 -6.5032 2.00000
74 -6.4125 2.00000
75 -6.3772 2.00000
76 -6.0949 2.00000
77 -6.0402 2.00000
78 -5.9857 2.00000
79 -5.9420 2.00000
80 -5.9002 2.00000
81 -5.8364 2.00000
82 -5.8143 2.00000
83 -5.7018 2.00000
84 -5.6539 2.00000
85 -5.6206 2.00000
86 -5.5780 2.00000
87 -5.4987 2.00000
88 -5.4710 2.00000
89 -5.4249 2.00000
90 -5.3960 2.00000
91 -5.3882 2.00000
92 -5.3566 2.00000
93 -5.2750 2.00000
94 -5.2331 2.00000
95 -5.2003 2.00000
96 -5.1499 2.00000
97 -5.0266 2.00000
98 -5.0048 2.00000
99 -4.9682 2.00000
100 -4.9585 2.00000
101 -4.9190 2.00000
102 -4.9099 2.00000
103 -4.8879 2.00000
104 -4.7948 2.00000
105 -4.7210 2.00000
106 -4.6980 2.00000
107 -4.6803 2.00000
108 -4.6553 2.00000
109 -4.5824 2.00000
110 -4.5537 2.00000
111 -4.5214 2.00000
112 -4.4813 2.00000
113 -4.4406 2.00000
114 -4.3471 2.00000
115 -4.3296 2.00000
116 -4.2851 2.00000
117 -4.2448 2.00000
118 -4.2169 2.00000
119 -4.1919 2.00000
120 -4.0808 2.00000
121 -4.0658 2.00000
122 -3.9906 2.00000
123 -3.9506 2.00000
124 -3.9172 2.00000
125 -3.8672 2.00000
126 -3.8417 2.00000
127 -3.8329 2.00000
128 -3.7006 2.00000
129 -3.6658 2.00000
130 -3.4583 2.00000
131 -3.4528 2.00000
132 -3.3777 2.00000
133 -3.3610 2.00000
134 -3.2847 2.00000
135 -3.2745 2.00000
136 -3.1452 2.00000
137 -3.1132 2.00000
138 -3.1025 2.00000
139 -3.1003 2.00000
140 -3.0418 2.00000
141 -2.9162 2.00000
142 -2.8936 2.00000
143 -2.7765 2.00000
144 -2.6946 2.00000
145 -2.6421 2.00000
146 -2.3574 2.00000
147 -2.3537 2.00000
148 -2.2574 2.00000
149 -2.2427 2.00000
150 -2.2029 2.00000
151 -2.1827 2.00000
152 -2.1587 2.00000
153 -2.0843 2.00000
154 -2.0637 2.00000
155 -2.0224 2.00000
156 -1.9382 2.00000
157 -1.9280 2.00000
158 -1.8605 2.00000
159 -1.8501 2.00000
160 -1.7185 2.00000
161 -1.7089 2.00000
162 -1.5707 2.00004
163 -1.0039 1.66461
164 -0.9208 1.03210
165 0.3517 -0.00000
166 0.3667 -0.00000
167 0.8219 -0.00000
168 0.8305 -0.00000
169 1.5244 -0.00000
170 1.5453 -0.00000
171 1.5949 -0.00000
172 1.5976 -0.00000
173 1.6074 -0.00000
174 1.6372 -0.00000
175 1.7675 -0.00000
176 1.7690 -0.00000
177 1.9584 -0.00000
178 1.9752 -0.00000
179 2.1741 -0.00000
180 2.1899 -0.00000
181 2.2254 -0.00000
182 2.2316 -0.00000
183 2.3414 -0.00000
184 2.3477 -0.00000
185 2.3618 -0.00000
186 2.3682 -0.00000
187 2.3832 -0.00000
188 2.3947 -0.00000
189 2.5820 -0.00000
190 2.5855 -0.00000
191 2.6100 -0.00000
192 2.6356 -0.00000
193 2.7893 -0.00000
194 2.8111 -0.00000
195 3.3094 -0.00000
196 3.3118 -0.00000
197 3.3973 -0.00000
198 3.3980 -0.00000
199 3.4695 -0.00000
200 3.4880 -0.00000
201 3.4965 -0.00000
202 3.5084 -0.00000
203 3.6004 -0.00000
204 3.6185 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1388 2.00000
2 -25.0305 2.00000
3 -24.4679 2.00000
4 -24.4487 2.00000
5 -22.0703 2.00000
6 -21.7129 2.00000
7 -21.7038 2.00000
8 -21.5899 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 28699.62863-34156.82052 28182.10772 106.90326 -57.15241 -72.38818
Hartree 33118.29510-27865.83902 32153.87589 75.16953 -55.65647 -53.81602
E(xc) -1327.70488 -1328.99974 -1327.15302 0.05148 0.09834 -0.13886
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Kinetic 4563.18897 4537.80653 4512.09945 4.32438 6.09639 1.13428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -4.9577747 -18.8169134 -19.3973437 -0.8493707 0.7842201 -1.9903291
in kB -3.7766206 -14.3339191 -14.7760661 -0.6470142 0.5973853 -1.5161475
external PRESSURE = -10.9622019 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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0.918E+00 0.292E+02 0.548E+00 -.961E+00 -.286E+02 -.860E+00 0.175E-01 -.510E+00 0.290E+00 -.632E-05 0.131E-03 0.134E-05
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0.746E+01 -.346E+03 -.260E+02 -.106E+02 0.347E+03 0.245E+02 0.291E+01 -.353E+00 0.125E+01 0.429E-03 0.357E-03 0.428E-04
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0.259E+02 0.619E+03 -.504E+02 -.497E+02 -.639E+03 0.563E+02 0.237E+02 0.205E+02 -.590E+01 -.369E-05 -.578E-04 0.382E-03
0.412E+02 -.311E+03 0.491E+02 -.697E+02 0.312E+03 -.286E+02 0.285E+02 -.105E+01 -.205E+02 0.821E-04 0.428E-03 -.304E-04
-.474E+02 -.441E+03 -.223E+02 0.695E+02 0.462E+03 0.282E+02 -.221E+02 -.213E+02 -.584E+01 -.861E-05 0.224E-04 0.256E-03
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.563E+02 0.236E+02 0.209E+02 0.617E+01 -.355E-04 0.178E-03 0.684E-04
0.261E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.209E+02 -.644E+01 -.389E-04 -.330E-03 -.390E-03
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-.199E+01 -.202E+03 -.137E+02 -.278E+00 0.198E+03 -.370E+01 0.233E+01 0.401E+01 0.175E+02 0.336E-03 -.236E-03 0.118E-04
0.261E+02 0.624E+03 0.507E+02 -.499E+02 -.645E+03 -.571E+02 0.238E+02 0.209E+02 0.639E+01 -.267E-04 -.549E-03 -.672E-04
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.303E-04 -.931E-04 0.380E-03
0.405E+02 -.861E+02 0.312E+02 -.457E+02 0.871E+02 -.358E+02 0.514E+01 -.955E+00 0.452E+01 -.382E-05 -.331E-04 0.421E-04
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.831E+00 -.466E+01 -.371E-04 0.308E-04 0.674E-05
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 0.100E-04 -.630E-04 -.620E-04
0.416E+02 -.852E+02 -.291E+02 -.467E+02 0.863E+02 0.335E+02 0.511E+01 -.108E+01 -.447E+01 -.121E-04 -.310E-04 0.425E-04
0.445E+02 -.118E+03 0.156E+00 -.499E+02 0.124E+03 -.265E+01 0.527E+01 -.569E+01 0.266E+01 -.829E-04 0.790E-04 -.832E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.869E+00 -.470E+01 0.809E-05 -.748E-04 -.290E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.871E+00 0.465E+01 -.854E-05 0.146E-04 0.597E-04
-.362E+02 -.115E+03 0.224E+02 0.419E+02 0.121E+03 -.225E+02 -.565E+01 -.581E+01 0.679E-01 -.493E-04 0.448E-04 0.278E-05
0.373E+02 -.824E+02 0.298E+02 -.425E+02 0.833E+02 -.342E+02 0.514E+01 -.953E+00 0.442E+01 -.341E-05 -.156E-05 0.240E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.838E+00 -.468E+01 -.316E-04 0.256E-04 0.125E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 -.194E-04 -.629E-04 -.406E-04
0.348E+02 -.845E+02 -.335E+02 -.400E+02 0.856E+02 0.381E+02 0.508E+01 -.974E+00 -.449E+01 -.431E-04 -.221E-04 0.399E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.869E+00 -.470E+01 -.547E-05 -.783E-04 -.389E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.845E+00 0.465E+01 -.346E-04 0.147E-04 0.774E-04
0.102E+02 -.646E+02 -.983E+01 -.972E+01 0.604E+02 0.895E+01 -.693E+00 0.484E+01 0.115E+01 0.871E-04 0.677E-03 -.137E-03
0.221E+02 -.471E+03 -.366E+02 -.250E+02 0.483E+03 0.396E+02 0.315E+01 -.124E+02 -.319E+01 0.125E-03 0.179E-02 -.418E-03
-.209E+03 -.753E+03 -.729E+02 0.251E+03 0.767E+03 0.661E+02 -.423E+02 -.141E+02 0.693E+01 0.493E-03 0.760E-03 -.645E-03
0.161E+01 -.750E+03 0.347E+03 0.472E+01 0.768E+03 -.392E+03 -.643E+01 -.174E+02 0.447E+02 0.292E-03 0.684E-03 0.111E-03
0.476E+02 -.779E+03 -.334E+03 -.592E+02 0.796E+03 0.377E+03 0.117E+02 -.169E+02 -.433E+02 0.195E-03 0.605E-03 -.631E-06
0.189E+03 -.739E+03 0.374E+02 -.227E+03 0.750E+03 -.281E+02 0.382E+02 -.114E+02 -.946E+01 -.782E-03 0.729E-03 -.275E-03
0.940E+02 -.883E+03 -.135E+03 -.981E+02 0.923E+03 0.141E+03 0.361E+01 -.397E+02 -.582E+01 0.786E-03 0.748E-03 -.926E-03
-.173E+03 -.810E+03 0.239E+03 0.176E+03 0.814E+03 -.243E+03 -.250E+01 -.562E+01 0.287E+01 0.335E-05 0.168E-02 0.513E-03
-----------------------------------------------------------------------------------------------
-.769E+02 0.469E+02 0.214E+02 0.568E-13 0.182E-11 0.000E+00 0.769E+02 -.469E+02 -.214E+02 0.986E-03 0.585E-02 -.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50143 7.77895 0.68154 -0.002657 0.002631 0.007228
6.50473 9.75411 4.81897 -0.009701 0.002993 -0.018637
0.75336 7.77581 2.09175 -0.000510 -0.000218 -0.009215
0.75497 9.70437 3.44381 -0.000910 -0.005292 0.015067
6.56263 13.71572 4.73097 -0.051579 -0.067212 0.000395
0.79082 13.60792 3.32680 0.024482 0.045899 0.025411
6.49921 11.60900 0.71270 0.036010 -0.018534 -0.016784
6.47430 5.80798 4.79160 0.002863 -0.000626 0.003707
0.75996 11.60760 2.08810 0.009183 0.001327 0.000264
0.72633 5.78951 3.40250 0.002510 -0.003507 -0.001899
2.57416 16.68434 5.70255 0.001140 0.000133 -0.264368
6.50369 7.79284 6.11716 0.002425 -0.004949 0.010678
6.50706 9.71870 10.17730 -0.000315 -0.018050 -0.017144
0.75536 7.80564 7.52091 0.003536 -0.012983 -0.015567
0.76270 9.78422 8.80378 -0.001905 -0.014124 0.036258
6.50280 13.59749 10.29509 0.098836 0.093631 -0.071371
0.75502 13.71857 8.92350 0.050749 -0.362447 0.093819
6.51514 11.75157 6.08797 -0.002927 0.010043 -0.008083
6.47484 5.78801 10.21614 0.002758 -0.000928 0.002108
0.76042 11.76306 7.49833 -0.000583 0.212353 0.119966
0.72776 5.81174 8.83091 0.002998 -0.011733 -0.000076
2.66932 7.77846 0.68241 0.001302 -0.001514 0.004003
2.67528 9.74433 4.81260 0.002844 0.033970 -0.009255
4.58556 7.77994 2.09096 0.001258 -0.001645 -0.006802
4.59249 9.70860 3.44351 0.000436 -0.037662 0.019592
2.70902 13.67068 4.70257 0.057888 0.272000 0.175762
4.64525 13.64097 3.34719 -0.028267 0.050549 0.013919
2.68970 11.60749 0.72457 -0.021784 -0.004760 -0.022078
2.64279 5.80191 4.79031 0.002484 -0.001326 0.002699
4.60195 11.62822 2.11644 0.002511 -0.035148 -0.037639
4.55874 5.79246 3.40196 0.003039 0.000345 -0.003640
2.66912 7.78630 6.11632 0.004130 0.001326 0.005837
2.67915 9.71956 10.18182 -0.002376 -0.005924 -0.006935
4.58625 7.79781 7.51570 0.000939 -0.001677 -0.008345
4.59261 9.77162 8.80161 -0.000135 0.008956 0.017503
2.68085 13.59194 10.30777 -0.130822 0.028873 -0.016056
4.58076 13.67956 8.91818 -0.061215 0.071263 -0.092236
2.68239 11.73230 6.09843 -0.025848 0.097756 -0.022683
2.64285 5.78771 10.21726 0.003420 -0.002416 0.002578
4.60009 11.75715 7.50091 -0.004014 0.020959 0.029183
4.55850 5.80723 8.83090 0.003224 -0.005209 -0.002780
4.61370 16.72318 8.03223 -0.184446 0.231573 -0.279213
2.72894 15.03830 5.63269 -0.079299 -0.071028 -0.079707
0.85797 14.92995 2.29027 0.014678 -0.010195 0.031464
2.55849 4.50435 5.86456 0.002170 -0.001609 0.001081
0.64081 4.48179 2.34025 0.001643 -0.003359 -0.001180
2.77329 14.91229 0.50243 0.063339 -0.019832 -0.017666
0.95842 15.16353 8.19490 0.094597 0.330154 -0.195032
2.55738 4.48296 0.44574 0.001240 -0.002990 -0.001617
0.64316 4.52555 7.74314 0.001122 -0.006329 -0.002032
6.53666 15.05066 5.70150 -0.049833 -0.099993 0.021945
4.70747 14.93785 2.28196 0.035191 -0.035571 0.047142
6.38915 4.51214 5.86794 0.001506 -0.002488 0.000703
4.47475 4.48524 2.33910 0.001383 -0.002268 0.000819
6.60669 14.92769 0.47935 0.001644 -0.021311 -0.017841
4.54390 15.07666 8.04934 0.062050 0.021690 0.086534
6.39009 4.48373 0.44510 0.001862 -0.001193 -0.001573
4.47349 4.51925 7.74529 0.002442 -0.004856 -0.001160
0.09469 15.03343 1.63883 -0.032585 0.001069 -0.020412
7.14983 4.42663 6.51970 0.001258 -0.001611 -0.002607
1.39990 4.39079 1.68918 -0.000028 -0.002248 0.000158
2.00916 15.03315 1.15057 -0.017084 0.010324 0.014815
0.30429 15.81987 7.88279 -0.092678 -0.176024 0.169393
7.14854 4.39361 1.09733 0.000468 -0.002911 -0.002938
1.40526 4.43413 7.09403 0.000915 -0.004951 -0.001148
7.23852 15.73289 5.67231 0.023960 0.137203 -0.079399
3.93610 15.04111 1.63704 -0.036370 0.008821 0.016533
3.31816 4.41809 6.51697 0.003049 -0.001049 -0.002046
5.23319 4.39421 1.68711 0.000299 -0.000716 0.001898
5.84553 15.03487 1.13420 -0.055776 0.059022 0.055723
3.31656 4.39284 1.09688 -0.000055 -0.001549 -0.001410
5.23511 4.43157 7.09488 0.001236 -0.005043 -0.000143
3.39398 18.80296 7.03427 -0.225416 0.660670 0.266500
3.53953 17.39288 6.89168 0.334545 -0.902530 -0.194527
6.16275 17.10054 7.81298 -0.170353 -0.064396 0.034995
2.75003 17.19173 4.19493 -0.101668 -0.079503 0.335348
4.24283 17.23651 9.50226 0.108511 -0.088142 -0.123732
0.98864 16.92420 6.04013 0.340446 -0.024336 -0.219537
3.26832 19.78917 7.23237 -0.518443 0.625544 0.704551
4.45547 18.92480 5.56475 0.489063 -0.785163 -0.479069
-----------------------------------------------------------------------------------
total drift: 0.011591 0.022501 0.038405
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9146757948 eV
energy without entropy= -443.8369847135 energy(sigma->0) = -443.88877877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.166 1.793
6 0.710 0.926 0.152 1.789
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.624 0.929 0.459 2.012
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 0.922 0.060 1.706
16 0.712 0.925 0.152 1.789
17 0.705 0.918 0.174 1.796
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.911 0.165 1.780
27 0.711 0.921 0.152 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.939 0.059 1.725
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 0.060 1.707
36 0.712 0.924 0.153 1.788
37 0.704 0.915 0.168 1.788
38 0.725 0.919 0.056 1.699
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.623 0.938 0.472 2.034
43 1.237 2.962 0.005 4.204
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.240 2.958 0.009 4.207
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.199
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.965 0.005 4.208
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 0.137 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.125 0.007 0.000 0.132
74 0.998 2.108 0.007 3.113
75 1.473 3.750 0.005 5.228
76 1.475 3.744 0.006 5.225
77 1.475 3.747 0.006 5.227
78 1.472 3.750 0.005 5.226
79 1.477 3.717 0.006 5.200
80 1.497 3.574 0.001 5.072
--------------------------------------------------
tot 61.81 110.32 4.99 177.12
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 834.123
User time (sec): 832.251
System time (sec): 1.872
Elapsed time (sec): 834.294
Maximum memory used (kb): 1614084.
Average memory used (kb): N/A
Minor page faults: 187879
Major page faults: 0
Voluntary context switches: 8887