iterations/neb0_image01_iter53_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 20:03:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.621 0.741- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.670 0.536- 11 1.62
79 0.424 0.794 0.666- 80 1.63
80 0.579 0.796 0.564- 79 1.63
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)
0.847893940 0.306685270 0.063435340
0.848061820 0.385072050 0.444808150
0.097740220 0.306715530 0.193232760
0.097962650 0.382990400 0.318080370
0.853468530 0.540644420 0.434960090
0.103071330 0.537154680 0.308778130
0.849675920 0.458167090 0.064713950
0.844313300 0.228867510 0.441978920
0.099060650 0.458239890 0.193153400
0.094348480 0.228213100 0.314229930
0.345550660 0.657048210 0.521094250
0.847801840 0.307332090 0.564250910
0.849095000 0.383100900 0.939040000
0.097966670 0.307440990 0.693105340
0.098959180 0.385358600 0.812062770
0.849986190 0.536906440 0.948735830
0.098781870 0.540622680 0.822554600
0.849736820 0.463893340 0.563172610
0.844266060 0.228119060 0.942709350
0.098673820 0.464124200 0.693242990
0.094294520 0.228879990 0.814962650
0.347699090 0.306627940 0.063494870
0.348283810 0.384969380 0.444535100
0.597773640 0.306589070 0.193043540
0.598388270 0.382862370 0.317742050
0.355426300 0.538835560 0.432784890
0.605523010 0.536878310 0.307173560
0.348643360 0.457869270 0.065679810
0.344475710 0.228805030 0.441944630
0.599926660 0.457987830 0.192212370
0.594402420 0.228118670 0.314053090
0.348021680 0.307283510 0.564183470
0.348486020 0.383037030 0.939283820
0.597907040 0.307420400 0.693312020
0.598752780 0.385201920 0.812622300
0.347375930 0.536498660 0.950207350
0.596965320 0.538669130 0.824921410
0.349009650 0.463391640 0.563915460
0.344137980 0.228069930 0.942804700
0.599505910 0.463540160 0.692665050
0.594214730 0.228873810 0.815076450
0.603705720 0.657840960 0.741171710
0.362601100 0.593056030 0.518099540
0.111401270 0.589576960 0.213035240
0.333537340 0.177657030 0.541562620
0.083327790 0.176556610 0.216015550
0.360973470 0.588616200 0.046149180
0.111986590 0.596360740 0.742406750
0.333278470 0.176437650 0.041074090
0.083521230 0.177862620 0.714956100
0.842897190 0.595704450 0.517602140
0.613608110 0.588908260 0.210717880
0.833453430 0.177773850 0.541746260
0.583466570 0.176426880 0.215937710
0.861829980 0.589289530 0.044334590
0.591965800 0.593751440 0.742891990
0.833501130 0.176510820 0.041039200
0.583458890 0.177879060 0.715031810
0.011618630 0.593043080 0.152722870
0.932756230 0.174514710 0.601914970
0.182323410 0.173103900 0.155823350
0.261352760 0.593186000 0.106144060
0.015027650 0.621400260 0.740636750
0.932426600 0.173168240 0.101340010
0.182863410 0.174536170 0.654858810
0.939763000 0.620917880 0.517927810
0.512387800 0.592869040 0.151641290
0.432762210 0.174383020 0.601769920
0.682411350 0.173032390 0.155689050
0.761850100 0.593263710 0.104709660
0.432296330 0.173033240 0.101267650
0.682811890 0.174602820 0.654918230
0.457798810 0.724878570 0.640278810
0.468034470 0.683921750 0.634388050
0.807127150 0.672169620 0.721411020
0.390675540 0.680305280 0.388084650
0.562251230 0.681078250 0.874937050
0.140452420 0.670481570 0.536350400
0.423874030 0.793520310 0.665919720
0.579034800 0.795709300 0.563786510
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)
0.84789394 0.30668527 0.06343534
0.84806182 0.38507205 0.44480815
0.09774022 0.30671553 0.19323276
0.09796265 0.38299040 0.31808037
0.85346853 0.54064442 0.43496009
0.10307133 0.53715468 0.30877813
0.84967592 0.45816709 0.06471395
0.84431330 0.22886751 0.44197892
0.09906065 0.45823989 0.19315340
0.09434848 0.22821310 0.31422993
0.34555066 0.65704821 0.52109425
0.84780184 0.30733209 0.56425091
0.84909500 0.38310090 0.93904000
0.09796667 0.30744099 0.69310534
0.09895918 0.38535860 0.81206277
0.84998619 0.53690644 0.94873583
0.09878187 0.54062268 0.82255460
0.84973682 0.46389334 0.56317261
0.84426606 0.22811906 0.94270935
0.09867382 0.46412420 0.69324299
0.09429452 0.22887999 0.81496265
0.34769909 0.30662794 0.06349487
0.34828381 0.38496938 0.44453510
0.59777364 0.30658907 0.19304354
0.59838827 0.38286237 0.31774205
0.35542630 0.53883556 0.43278489
0.60552301 0.53687831 0.30717356
0.34864336 0.45786927 0.06567981
0.34447571 0.22880503 0.44194463
0.59992666 0.45798783 0.19221237
0.59440242 0.22811867 0.31405309
0.34802168 0.30728351 0.56418347
0.34848602 0.38303703 0.93928382
0.59790704 0.30742040 0.69331202
0.59875278 0.38520192 0.81262230
0.34737593 0.53649866 0.95020735
0.59696532 0.53866913 0.82492141
0.34900965 0.46339164 0.56391546
0.34413798 0.22806993 0.94280470
0.59950591 0.46354016 0.69266505
0.59421473 0.22887381 0.81507645
0.60370572 0.65784096 0.74117171
0.36260110 0.59305603 0.51809954
0.11140127 0.58957696 0.21303524
0.33353734 0.17765703 0.54156262
0.08332779 0.17655661 0.21601555
0.36097347 0.58861620 0.04614918
0.11198659 0.59636074 0.74240675
0.33327847 0.17643765 0.04107409
0.08352123 0.17786262 0.71495610
0.84289719 0.59570445 0.51760214
0.61360811 0.58890826 0.21071788
0.83345343 0.17777385 0.54174626
0.58346657 0.17642688 0.21593771
0.86182998 0.58928953 0.04433459
0.59196580 0.59375144 0.74289199
0.83350113 0.17651082 0.04103920
0.58345889 0.17787906 0.71503181
0.01161863 0.59304308 0.15272287
0.93275623 0.17451471 0.60191497
0.18232341 0.17310390 0.15582335
0.26135276 0.59318600 0.10614406
0.01502765 0.62140026 0.74063675
0.93242660 0.17316824 0.10134001
0.18286341 0.17453617 0.65485881
0.93976300 0.62091788 0.51792781
0.51238780 0.59286904 0.15164129
0.43276221 0.17438302 0.60176992
0.68241135 0.17303239 0.15568905
0.76185010 0.59326371 0.10470966
0.43229633 0.17303324 0.10126765
0.68281189 0.17460282 0.65491823
0.45779881 0.72487857 0.64027881
0.46803447 0.68392175 0.63438805
0.80712715 0.67216962 0.72141102
0.39067554 0.68030528 0.38808465
0.56225123 0.68107825 0.87493705
0.14045242 0.67048157 0.53635040
0.42387403 0.79352031 0.66591972
0.57903480 0.79570930 0.56378651
position of ions in cartesian coordinates (Angst):
6.49749605 7.76717249 0.68746527
6.49878253 9.75241175 4.82050157
0.74899308 7.76793886 2.09411366
0.75069758 9.69969147 3.44711967
6.54021469 13.69246871 4.71377558
0.78984591 13.60408686 3.34630888
6.51115154 11.60363135 0.70132190
6.47005725 5.79634433 4.78984047
0.75911167 11.60547510 2.09325362
0.72300184 5.77977061 3.40539145
2.64798926 16.64053438 5.64723387
6.49679028 7.78355398 6.11493382
6.50669989 9.70249001 10.17662063
0.75072839 7.78631200 7.51136278
0.75833409 9.75966898 8.80053537
6.51352917 13.59779988 10.28169686
0.75697535 13.69191812 8.91423806
6.51161823 11.74865551 6.10324800
6.46969524 5.77738894 10.21638633
0.75614735 11.75450231 7.51285453
0.72258834 5.79666040 8.83196213
2.66445290 7.76572053 0.68811041
2.66893366 9.74981151 4.81754246
4.58079918 7.76473610 2.09206303
4.58550915 9.69644896 3.44345321
2.72366728 13.64665716 4.69020238
4.64018338 13.59708745 3.32891973
2.67168893 11.59608871 0.71178918
2.63975181 5.79476195 4.78946886
4.59729799 11.59909138 2.08305543
4.55496518 5.77737906 3.40347499
2.66692494 7.78232363 6.11420295
2.67048322 9.70087243 10.17926297
4.58182144 7.78579053 7.51360262
4.58830243 9.75570087 8.80659915
2.66197649 13.58747236 10.29764411
4.57460494 13.64244212 8.93988780
2.67449585 11.73594935 6.11129846
2.63716375 5.77614466 10.21741966
4.59407374 11.73971080 7.50659124
4.55352690 5.79650389 8.83319541
4.62625730 16.66061172 8.03227053
2.77864849 15.01985563 5.61477942
0.85367907 14.93174400 2.30871829
2.55592999 4.49937747 5.86905492
0.63854919 4.47150802 2.34101668
2.76617580 14.90741160 0.50013066
0.85816444 15.10355137 8.04565498
2.55394624 4.46849521 0.44513059
0.64003154 4.50458429 7.74816514
6.45920546 15.08693004 5.60938897
4.70214031 14.91480837 2.28360445
6.38683698 4.50233608 5.87104507
4.47116267 4.46822245 2.34017311
6.60428932 14.92446449 0.48046548
4.53629312 15.03746772 8.05091365
6.38720251 4.47034833 0.44475248
4.47110382 4.50500065 7.74898563
0.08903472 15.01952765 1.65509745
7.14780427 4.41979445 6.52310903
1.39716252 4.38406399 1.68869816
2.00277234 15.02314727 1.15031078
0.11515838 15.73770726 8.02647303
7.14527828 4.38569348 1.09824804
1.40130060 4.42033795 7.09687519
7.20149785 15.72549041 5.61291834
3.92647895 15.01511988 1.64337609
3.31630009 4.41645924 6.52153708
5.22938642 4.38225292 1.68724271
5.83813350 15.02511537 1.13476581
3.31273001 4.38227444 1.09746385
5.23245579 4.42202594 7.09751914
3.50815806 18.35841964 6.93886794
3.58659495 17.32113902 6.87502824
6.18509606 17.02350223 7.81811879
2.99378573 17.22954758 4.20577425
4.30858740 17.24912398 9.48192029
1.07630094 16.98075034 5.81256874
3.24818908 20.09685408 7.21674514
4.43720158 20.15229287 6.10990099
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2354
Maximum index for augmentation-charges 4215 (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) : 0.2088227E+04 (-0.1160625E+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 = 21724.64934496
-Hartree energ DENC = -35908.62522240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68343594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00351867
eigenvalues EBANDS = -537.57189463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.22653543 eV
energy without entropy = 2088.22301676 energy(sigma->0) = 2088.22536254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229496E+04 (-0.2142037E+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 = 21724.64934496
-Hartree energ DENC = -35908.62522240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68343594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00654770
eigenvalues EBANDS = -2767.07138604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26992695 eV
energy without entropy = -141.27647465 energy(sigma->0) = -141.27210952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3205730E+03 (-0.3169608E+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 = 21724.64934496
-Hartree energ DENC = -35908.62522240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68343594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00337038
eigenvalues EBANDS = -3087.63448492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84294391 eV
energy without entropy = -461.83957353 energy(sigma->0) = -461.84182045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1351267E+02 (-0.1328785E+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 = 21724.64934496
-Hartree energ DENC = -35908.62522240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68343594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00540822
eigenvalues EBANDS = -3101.14511344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.35561027 eV
energy without entropy = -475.35020205 energy(sigma->0) = -475.35380753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4918557E+00 (-0.4915701E+00)
number of electron 325.9999919 magnetization
augmentation part 12.3721258 magnetization
Broyden mixing:
rms(total) = 0.43488E+01 rms(broyden)= 0.43457E+01
rms(prec ) = 0.45578E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -35908.62522240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68343594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00829970
eigenvalues EBANDS = -3101.63407764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.84746595 eV
energy without entropy = -475.83916625 energy(sigma->0) = -475.84469938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1719707E+02 (-0.2397880E+02)
number of electron 325.9999889 magnetization
augmentation part 7.8927161 magnetization
Broyden mixing:
rms(total) = 0.41055E+01 rms(broyden)= 0.41035E+01
rms(prec ) = 0.44974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36292.33988488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14308137
PAW double counting = 19958.00051618 -19289.68476690
entropy T*S EENTRO = 0.05082633
eigenvalues EBANDS = -2721.35138956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.65039830 eV
energy without entropy = -458.70122463 energy(sigma->0) = -458.66734041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8667732E+01 (-0.4168836E+01)
number of electron 325.9999946 magnetization
augmentation part 9.4059104 magnetization
Broyden mixing:
rms(total) = 0.19864E+01 rms(broyden)= 0.19840E+01
rms(prec ) = 0.20839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
1.1541 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36333.88792400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52531173
PAW double counting = 23609.83484780 -22939.45345133
entropy T*S EENTRO = -0.02947935
eigenvalues EBANDS = -2671.50319071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.98266671 eV
energy without entropy = -449.95318736 energy(sigma->0) = -449.97284026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4507935E+01 (-0.8304781E+00)
number of electron 325.9999941 magnetization
augmentation part 9.5220875 magnetization
Broyden mixing:
rms(total) = 0.11441E+01 rms(broyden)= 0.11440E+01
rms(prec ) = 0.12472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
0.4304 0.9317 2.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36377.00087050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06880575
PAW double counting = 29047.96593503 -28378.32847950
entropy T*S EENTRO = -0.00718281
eigenvalues EBANDS = -2627.70415903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47473190 eV
energy without entropy = -445.46754908 energy(sigma->0) = -445.47233763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.1179490E+01 (-0.2645723E+01)
number of electron 325.9999908 magnetization
augmentation part 8.8890938 magnetization
Broyden mixing:
rms(total) = 0.10072E+01 rms(broyden)= 0.99940E+00
rms(prec ) = 0.10471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
2.0073 0.9622 0.4012 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36411.94072172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53693347
PAW double counting = 34733.83430040 -34065.28837257
entropy T*S EENTRO = 0.02773497
eigenvalues EBANDS = -2599.35531530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.65422158 eV
energy without entropy = -446.68195655 energy(sigma->0) = -446.66346657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5297394E+00 (-0.1522492E+00)
number of electron 325.9999909 magnetization
augmentation part 8.8517594 magnetization
Broyden mixing:
rms(total) = 0.90849E+00 rms(broyden)= 0.90822E+00
rms(prec ) = 0.95609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
1.7736 0.9728 0.4396 0.8245 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36412.03841545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67629566
PAW double counting = 34875.81091502 -34207.07075277
entropy T*S EENTRO = 0.02838897
eigenvalues EBANDS = -2599.06213279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12448220 eV
energy without entropy = -446.15287117 energy(sigma->0) = -446.13394519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1179563E+01 (-0.1682843E+00)
number of electron 325.9999913 magnetization
augmentation part 8.9602346 magnetization
Broyden mixing:
rms(total) = 0.58551E+00 rms(broyden)= 0.58524E+00
rms(prec ) = 0.62396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
1.6588 1.6588 1.3543 0.8861 0.4486 0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36405.89242030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80423232
PAW double counting = 33987.03848345 -33317.56094831
entropy T*S EENTRO = 0.00326648
eigenvalues EBANDS = -2603.86875230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94491950 eV
energy without entropy = -444.94818598 energy(sigma->0) = -444.94600833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2187481E+00 (-0.5615924E+00)
number of electron 325.9999948 magnetization
augmentation part 9.6542452 magnetization
Broyden mixing:
rms(total) = 0.11557E+01 rms(broyden)= 0.11459E+01
rms(prec ) = 0.12640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
2.3521 1.0848 1.0848 0.8418 0.8418 0.4210 0.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36415.39979448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81165314
PAW double counting = 33868.17443136 -33198.23785954
entropy T*S EENTRO = -0.02994169
eigenvalues EBANDS = -2594.57587938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.72617143 eV
energy without entropy = -444.69622975 energy(sigma->0) = -444.71619087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1842443E+00 (-0.9424828E+00)
number of electron 325.9999915 magnetization
augmentation part 9.0105707 magnetization
Broyden mixing:
rms(total) = 0.37693E+00 rms(broyden)= 0.35605E+00
rms(prec ) = 0.39556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
2.3758 1.1333 1.1333 0.7619 0.7619 0.4659 0.4982 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36416.48525856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94630265
PAW double counting = 34684.80997321 -34015.16713643
entropy T*S EENTRO = 0.00450205
eigenvalues EBANDS = -2594.18152925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54192717 eV
energy without entropy = -444.54642922 energy(sigma->0) = -444.54342785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1172285E-01 (-0.1194962E-01)
number of electron 325.9999915 magnetization
augmentation part 8.9893560 magnetization
Broyden mixing:
rms(total) = 0.34732E+00 rms(broyden)= 0.34638E+00
rms(prec ) = 0.38741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
2.3425 1.1582 1.1582 0.8258 0.8258 0.6864 0.6864 0.4148 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36419.14528102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90489453
PAW double counting = 34692.55599105 -34022.90810305
entropy T*S EENTRO = 0.02096180
eigenvalues EBANDS = -2591.48988678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53020432 eV
energy without entropy = -444.55116612 energy(sigma->0) = -444.53719158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1361187E+00 (-0.2288021E-02)
number of electron 325.9999920 magnetization
augmentation part 9.0917952 magnetization
Broyden mixing:
rms(total) = 0.13246E+00 rms(broyden)= 0.13138E+00
rms(prec ) = 0.14790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
2.3782 1.5779 1.5779 0.9350 0.9350 0.7558 0.7558 0.5700 0.4233 0.3438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36423.48448356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90778345
PAW double counting = 34682.80720410 -34013.12065848
entropy T*S EENTRO = -0.02821158
eigenvalues EBANDS = -2587.00693866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39408557 eV
energy without entropy = -444.36587400 energy(sigma->0) = -444.38468171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7077050E-02 (-0.1386578E-02)
number of electron 325.9999921 magnetization
augmentation part 9.1252596 magnetization
Broyden mixing:
rms(total) = 0.72486E-01 rms(broyden)= 0.71723E-01
rms(prec ) = 0.79415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
2.5798 1.7737 1.7737 1.0157 1.0157 0.7660 0.7660 0.7158 0.7158 0.4229
0.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36428.22712802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01409266
PAW double counting = 34765.77241839 -34096.11690063
entropy T*S EENTRO = -0.02794206
eigenvalues EBANDS = -2582.34692213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40116262 eV
energy without entropy = -444.37322057 energy(sigma->0) = -444.39184861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1438844E-01 (-0.8715807E-02)
number of electron 325.9999924 magnetization
augmentation part 9.1746430 magnetization
Broyden mixing:
rms(total) = 0.75468E-01 rms(broyden)= 0.73773E-01
rms(prec ) = 0.81103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.4888 2.1447 1.5499 1.5499 0.9606 0.9606 0.8067 0.8067 0.6160 0.6160
0.4225 0.3449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36435.20506061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18723292
PAW double counting = 34870.81784200 -34201.19558515
entropy T*S EENTRO = -0.02005937
eigenvalues EBANDS = -2575.53114002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41555107 eV
energy without entropy = -444.39549169 energy(sigma->0) = -444.40886461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3027748E-02 (-0.4370864E-03)
number of electron 325.9999923 magnetization
augmentation part 9.1588630 magnetization
Broyden mixing:
rms(total) = 0.35921E-01 rms(broyden)= 0.35914E-01
rms(prec ) = 0.39682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.6008 1.8508 1.5558 1.5558 1.0222 1.0222 0.8104 0.8104 0.6417 0.6126
0.6126 0.4226 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36436.51115616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21503387
PAW double counting = 34882.52852010 -34212.92178178
entropy T*S EENTRO = -0.01858505
eigenvalues EBANDS = -2574.24182895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41857882 eV
energy without entropy = -444.39999376 energy(sigma->0) = -444.41238380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2173824E-04 (-0.1541982E-03)
number of electron 325.9999923 magnetization
augmentation part 9.1507016 magnetization
Broyden mixing:
rms(total) = 0.17811E-01 rms(broyden)= 0.17737E-01
rms(prec ) = 0.19934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
2.4920 2.0800 1.4987 1.4987 1.4371 0.9953 0.9953 1.0559 0.7568 0.7568
0.6175 0.6175 0.4226 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36437.25796570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24420253
PAW double counting = 34899.29096387 -34229.69598017
entropy T*S EENTRO = -0.01930053
eigenvalues EBANDS = -2573.51173972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41860055 eV
energy without entropy = -444.39930003 energy(sigma->0) = -444.41216705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1213183E-02 (-0.5697352E-04)
number of electron 325.9999923 magnetization
augmentation part 9.1451650 magnetization
Broyden mixing:
rms(total) = 0.56542E-02 rms(broyden)= 0.54662E-02
rms(prec ) = 0.67043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.5926 2.2198 1.6201 1.6201 1.4254 1.4254 0.9591 0.8906 0.8906 0.7679
0.7679 0.6143 0.6143 0.4226 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36438.32494924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26699708
PAW double counting = 34904.87248710 -34235.28187528
entropy T*S EENTRO = -0.02009108
eigenvalues EBANDS = -2572.46360148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41981374 eV
energy without entropy = -444.39972266 energy(sigma->0) = -444.41311671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1004430E-02 (-0.2308269E-04)
number of electron 325.9999923 magnetization
augmentation part 9.1455519 magnetization
Broyden mixing:
rms(total) = 0.73462E-02 rms(broyden)= 0.73425E-02
rms(prec ) = 0.83255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
3.1763 2.5475 1.8425 1.8425 1.2397 1.2397 0.8781 0.8781 0.9760 0.9760
0.7609 0.7609 0.6202 0.6202 0.4226 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36438.91258688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27383474
PAW double counting = 34898.86088676 -34229.26888764
entropy T*S EENTRO = -0.02006601
eigenvalues EBANDS = -2571.88521830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42081817 eV
energy without entropy = -444.40075216 energy(sigma->0) = -444.41412950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9664433E-03 (-0.1845768E-04)
number of electron 325.9999923 magnetization
augmentation part 9.1485354 magnetization
Broyden mixing:
rms(total) = 0.12879E-01 rms(broyden)= 0.12865E-01
rms(prec ) = 0.14285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.9767 2.3128 1.8305 1.8305 1.3913 1.1997 1.1997 0.9709 0.9709 0.7684
0.7684 0.8512 0.8512 0.6177 0.6177 0.4226 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36439.77057352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27888671
PAW double counting = 34894.90907603 -34225.31907555
entropy T*S EENTRO = -0.01960605
eigenvalues EBANDS = -2571.03171139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42178461 eV
energy without entropy = -444.40217856 energy(sigma->0) = -444.41524926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6471235E-04 (-0.1410587E-04)
number of electron 325.9999923 magnetization
augmentation part 9.1435477 magnetization
Broyden mixing:
rms(total) = 0.24222E-02 rms(broyden)= 0.21271E-02
rms(prec ) = 0.24738E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
2.9831 2.2210 1.7614 1.7614 1.4013 1.1774 1.1774 1.0220 1.0220 0.9533
0.9533 0.8830 0.7596 0.7596 0.6182 0.6182 0.4226 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36439.88067657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28330017
PAW double counting = 34897.70673611 -34228.12029150
entropy T*S EENTRO = -0.02066979
eigenvalues EBANDS = -2570.92146689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42184932 eV
energy without entropy = -444.40117953 energy(sigma->0) = -444.41495939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.4270038E-03 (-0.4361339E-05)
number of electron 325.9999923 magnetization
augmentation part 9.1437764 magnetization
Broyden mixing:
rms(total) = 0.22687E-02 rms(broyden)= 0.22679E-02
rms(prec ) = 0.25890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
3.1214 2.7278 2.7278 1.8012 1.8012 1.1459 1.1459 1.0199 1.0199 1.0914
0.9280 0.9280 0.7689 0.7689 0.8598 0.3448 0.4226 0.6177 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36440.24452109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28763354
PAW double counting = 34900.35916492 -34230.77373044
entropy T*S EENTRO = -0.02053923
eigenvalues EBANDS = -2570.56150319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42227633 eV
energy without entropy = -444.40173710 energy(sigma->0) = -444.41542992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5113460E-03 (-0.8918977E-05)
number of electron 325.9999922 magnetization
augmentation part 9.1409319 magnetization
Broyden mixing:
rms(total) = 0.41215E-02 rms(broyden)= 0.40843E-02
rms(prec ) = 0.44783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
3.7207 2.6309 2.0793 2.0793 1.7051 1.7051 1.0125 1.0125 1.1313 1.1313
0.8897 0.8897 0.7642 0.7642 0.3448 0.4226 0.8917 0.6176 0.6176 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36440.88143840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29604832
PAW double counting = 34905.06494653 -34235.48159934
entropy T*S EENTRO = -0.02103135
eigenvalues EBANDS = -2569.93093260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42278767 eV
energy without entropy = -444.40175632 energy(sigma->0) = -444.41577722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1013412E-03 (-0.1810708E-05)
number of electron 325.9999923 magnetization
augmentation part 9.1430322 magnetization
Broyden mixing:
rms(total) = 0.10732E-02 rms(broyden)= 0.10142E-02
rms(prec ) = 0.11508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
5.3666 2.7566 2.2374 1.7564 1.7564 1.4471 1.4471 1.1126 1.1126 0.9637
0.9637 1.0039 1.0039 0.7647 0.7647 0.3448 0.4226 0.9410 0.6170 0.6170
0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36441.01650326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29202175
PAW double counting = 34901.86537294 -34232.28025951
entropy T*S EENTRO = -0.02062337
eigenvalues EBANDS = -2569.79411672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42288901 eV
energy without entropy = -444.40226564 energy(sigma->0) = -444.41601456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.7153426E-04 (-0.2530621E-05)
number of electron 325.9999923 magnetization
augmentation part 9.1429859 magnetization
Broyden mixing:
rms(total) = 0.96723E-03 rms(broyden)= 0.96488E-03
rms(prec ) = 0.10217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
5.4874 2.7662 1.9907 1.7281 1.7281 1.6587 1.2763 1.2763 1.0885 1.0885
0.9512 0.9512 0.9640 0.9640 0.7643 0.7643 0.3448 0.4226 0.6169 0.6169
0.6798 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36441.14371124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29175763
PAW double counting = 34900.31093865 -34230.72522190
entropy T*S EENTRO = -0.02072004
eigenvalues EBANDS = -2569.66722282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42296055 eV
energy without entropy = -444.40224051 energy(sigma->0) = -444.41605387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9313258E-05 (-0.3928344E-06)
number of electron 325.9999923 magnetization
augmentation part 9.1429859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.64934496
-Hartree energ DENC = -36441.16161812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29179073
PAW double counting = 34900.06432166 -34230.47831052
entropy T*S EENTRO = -0.02067718
eigenvalues EBANDS = -2569.64969558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42296986 eV
energy without entropy = -444.40229268 energy(sigma->0) = -444.41607747
--------------------------------------------------------------------------------------------------------
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 -89.5846 2 -89.6331 3 -89.5850 4 -89.5980 5 -89.7236
6 -89.7443 7 -89.4576 8 -89.9287 9 -89.4634 10 -89.9212
11 -90.5375 12 -89.5584 13 -89.5991 14 -89.5600 15 -89.6377
16 -89.7224 17 -89.7256 18 -89.5734 19 -89.9202 20 -89.5772
21 -89.9291 22 -89.5821 23 -89.6400 24 -89.5833 25 -89.5979
26 -89.8710 27 -89.6989 28 -89.4395 29 -89.9301 30 -89.4444
31 -89.9202 32 -89.5614 33 -89.5981 34 -89.5621 35 -89.6431
36 -89.6826 37 -89.8571 38 -89.6006 39 -89.9196 40 -89.6016
41 -89.9285 42 -90.5267 43 -76.5707 44 -76.5935 45 -76.7221
46 -76.7270 47 -76.5219 48 -76.3211 49 -76.7268 50 -76.7236
51 -76.3063 52 -76.5386 53 -76.7205 54 -76.7247 55 -76.5530
56 -76.5516 57 -76.7263 58 -76.7211 59 -39.8100 60 -40.0281
61 -40.0603 62 -39.7485 63 -40.2354 64 -40.0585 65 -40.0318
66 -40.1880 67 -39.7213 68 -40.0321 69 -40.0590 70 -39.7140
71 -40.0603 72 -40.0286 73 -38.6289 74 -68.4483 75 -80.9039
76 -80.5912 77 -80.5913 78 -80.9509 79 -79.9991 80 -79.7593
E-fermi : -0.5403 XC(G=0): -5.5743 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6297 2.00000
4 -24.6147 2.00000
5 -24.1884 2.00000
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131 -3.3110 2.00000
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133 -3.2302 2.00000
134 -3.2121 2.00000
135 -3.1983 2.00000
136 -2.9443 2.00000
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160 -1.1984 2.00003
161 -1.0102 2.00441
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178 1.6200 -0.00000
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183 2.3132 -0.00000
184 2.3194 -0.00000
185 2.3955 -0.00000
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196 3.0571 -0.00000
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200 3.4104 -0.00000
201 3.4180 -0.00000
202 3.4234 -0.00000
203 3.4500 -0.00000
204 3.4528 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2486 2.00000
2 -25.2121 2.00000
3 -24.6292 2.00000
4 -24.6142 2.00000
5 -24.1877 2.00000
6 -21.3051 2.00000
7 -21.3038 2.00000
8 -21.2722 2.00000
9 -21.2708 2.00000
10 -21.1923 2.00000
11 -21.1725 2.00000
12 -20.9345 2.00000
13 -20.6950 2.00000
14 -20.6422 2.00000
15 -20.6108 2.00000
16 -20.6095 2.00000
17 -20.5745 2.00000
18 -20.5706 2.00000
19 -20.5689 2.00000
20 -20.5471 2.00000
21 -20.3890 2.00000
22 -20.3533 2.00000
23 -16.4782 2.00000
24 -11.5868 2.00000
25 -11.5732 2.00000
26 -10.9945 2.00000
27 -10.9447 2.00000
28 -10.7806 2.00000
29 -10.6884 2.00000
30 -10.5845 2.00000
31 -10.5664 2.00000
32 -10.5393 2.00000
33 -10.4036 2.00000
34 -10.3400 2.00000
35 -10.2635 2.00000
36 -10.1263 2.00000
37 -10.0645 2.00000
38 -10.0321 2.00000
39 -9.9928 2.00000
40 -9.5945 2.00000
41 -9.5684 2.00000
42 -9.4299 2.00000
43 -9.3723 2.00000
44 -9.3019 2.00000
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47 -9.1382 2.00000
48 -9.0958 2.00000
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51 -8.4618 2.00000
52 -8.4062 2.00000
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54 -8.2016 2.00000
55 -8.1200 2.00000
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62 -7.2760 2.00000
63 -7.2687 2.00000
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65 -7.1486 2.00000
66 -7.1210 2.00000
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69 -6.8752 2.00000
70 -6.6229 2.00000
71 -6.5906 2.00000
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73 -6.4252 2.00000
74 -6.4014 2.00000
75 -6.2951 2.00000
76 -6.1523 2.00000
77 -5.9639 2.00000
78 -5.8400 2.00000
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80 -5.7862 2.00000
81 -5.7480 2.00000
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85 -5.5991 2.00000
86 -5.5011 2.00000
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88 -5.4131 2.00000
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90 -5.2141 2.00000
91 -5.2029 2.00000
92 -5.1817 2.00000
93 -5.1224 2.00000
94 -5.1105 2.00000
95 -5.1002 2.00000
96 -4.9694 2.00000
97 -4.9449 2.00000
98 -4.9207 2.00000
99 -4.8919 2.00000
100 -4.8402 2.00000
101 -4.7770 2.00000
102 -4.7561 2.00000
103 -4.7331 2.00000
104 -4.6940 2.00000
105 -4.6639 2.00000
106 -4.6385 2.00000
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110 -4.3777 2.00000
111 -4.3558 2.00000
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114 -4.2990 2.00000
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130 -3.5706 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.2096 2.00000
3 -24.6293 2.00000
4 -24.6145 2.00000
5 -24.1882 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 27732.04221-33121.80566 27114.34724 52.05819 -50.78472 -156.16330
Hartree 32143.76846-26854.04419 31151.43107 46.90097 -51.79187 -98.15387
E(xc) -1327.79413 -1329.44628 -1327.27147 0.03772 0.04088 -0.21315
Local -64118.10432 55696.52488-62498.84941 -108.69329 103.42889 229.17854
n-local 898.51876 907.18804 907.93060 -1.45882 0.11840 -0.12121
augment -27.50058 -17.23970 -25.03742 0.42964 0.15722 5.45921
Kinetic 4551.51003 4555.49640 4512.85131 10.33053 -1.46485 18.51271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0029146 -18.7698532 -20.0414378 -0.3950590 -0.2960560 -1.5010632
in kB -2.2874918 -14.2980707 -15.2667095 -0.3009390 -0.2255228 -1.1434457
external PRESSURE = -10.6174240 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.101E-03 0.198E-03 0.500E-05
0.985E+01 -.141E+03 -.791E+01 -.104E+02 0.147E+03 0.832E+01 0.493E+00 -.669E+01 -.407E+00 0.216E-04 -.131E-02 0.147E-03
0.847E+01 -.488E+03 -.792E+01 -.835E+01 0.485E+03 0.789E+01 -.909E-01 0.299E+01 0.329E-01 0.183E-03 -.521E-02 0.351E-03
-.207E+03 -.746E+03 -.509E+02 0.248E+03 0.759E+03 0.442E+02 -.411E+02 -.132E+02 0.661E+01 0.208E-03 -.461E-02 0.110E-02
-.538E+02 -.772E+03 0.323E+03 0.645E+02 0.791E+03 -.366E+03 -.107E+02 -.187E+02 0.429E+02 0.522E-03 -.430E-02 -.298E-02
0.509E+02 -.779E+03 -.324E+03 -.607E+02 0.797E+03 0.367E+03 0.984E+01 -.184E+02 -.431E+02 0.118E-03 -.379E-02 0.283E-02
0.204E+03 -.745E+03 0.564E+02 -.245E+03 0.757E+03 -.512E+02 0.409E+02 -.127E+02 -.522E+01 -.436E-03 -.550E-02 -.147E-03
0.194E+03 -.699E+03 -.191E+03 -.206E+03 0.704E+03 0.203E+03 0.120E+02 -.567E+01 -.113E+02 -.250E-02 0.142E-02 0.514E-02
-.206E+03 -.678E+03 0.210E+03 0.218E+03 0.681E+03 -.221E+03 -.123E+02 -.279E+01 0.114E+02 0.228E-02 0.130E-02 -.270E-02
-----------------------------------------------------------------------------------------------
-.755E+02 0.779E+00 0.866E+00 0.114E-12 -.227E-12 -.199E-12 0.754E+02 -.774E+00 -.879E+00 0.226E-02 -.293E-01 0.403E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49750 7.76717 0.68747 0.000907 0.004592 0.000313
6.49878 9.75241 4.82050 -0.001992 -0.000617 -0.003562
0.74899 7.76794 2.09411 -0.000549 0.002570 0.003666
0.75070 9.69969 3.44712 -0.005181 0.002161 0.002113
6.54021 13.69247 4.71378 -0.001554 0.020564 0.013292
0.78985 13.60409 3.34631 0.002404 -0.005256 -0.006736
6.51115 11.60363 0.70132 0.003773 -0.009098 0.008333
6.47006 5.79634 4.78984 0.002078 0.000309 0.001602
0.75911 11.60548 2.09325 -0.000839 -0.010826 -0.005515
0.72300 5.77977 3.40539 0.001027 -0.000531 0.000584
2.64799 16.64053 5.64723 -0.031094 0.004293 0.059524
6.49679 7.78355 6.11493 0.003390 0.002847 0.000640
6.50670 9.70249 10.17662 0.003087 0.003782 -0.002823
0.75073 7.78631 7.51136 0.002210 0.001104 0.002207
0.75833 9.75967 8.80054 -0.000552 -0.004833 0.003685
6.51353 13.59780 10.28170 -0.003283 0.001389 0.017242
0.75698 13.69192 8.91424 -0.002865 0.049616 -0.021840
6.51162 11.74866 6.10325 -0.002569 -0.003957 -0.002509
6.46970 5.77739 10.21639 0.001168 0.000040 -0.000766
0.75615 11.75450 7.51285 -0.002146 -0.008354 0.001776
0.72259 5.79666 8.83196 0.001446 0.001207 -0.001060
2.66445 7.76572 0.68811 0.000045 0.000076 0.000297
2.66893 9.74981 4.81754 0.002402 -0.014199 -0.012934
4.58080 7.76474 2.09206 0.001964 0.004629 0.002543
4.58551 9.69645 3.44345 0.003369 0.006257 -0.001199
2.72367 13.64666 4.69020 -0.001699 0.037214 0.026369
4.64018 13.59709 3.32892 -0.007719 0.004320 0.004159
2.67169 11.59609 0.71179 0.002791 -0.006299 0.006653
2.63975 5.79476 4.78947 0.001122 -0.000342 -0.000810
4.59730 11.59909 2.08306 0.003168 -0.004044 -0.006955
4.55497 5.77738 3.40347 0.001354 0.001226 0.001909
2.66692 7.78232 6.11420 0.000190 -0.003250 0.001956
2.67048 9.70087 10.17926 -0.001249 -0.000196 -0.000935
4.58182 7.78579 7.51360 0.000925 -0.004012 -0.004248
4.58830 9.75570 8.80660 0.002110 -0.007058 0.006796
2.66198 13.58747 10.29764 0.010233 0.009477 0.008194
4.57460 13.64244 8.93989 0.009553 0.045184 -0.026093
2.67450 11.73595 6.11130 0.002577 -0.009263 -0.001239
2.63716 5.77614 10.21742 0.003209 -0.000271 -0.000776
4.59407 11.73971 7.50659 0.002433 -0.007164 0.005100
4.55353 5.79650 8.83320 0.000255 -0.001558 0.000022
4.62626 16.66061 8.03227 -0.033504 -0.004618 -0.023415
2.77865 15.01986 5.61478 0.009150 -0.018305 -0.029447
0.85368 14.93174 2.30872 -0.005669 -0.007900 0.005041
2.55593 4.49938 5.86905 0.001796 0.004048 -0.000737
0.63855 4.47151 2.34102 0.001655 0.003651 0.001128
2.76618 14.90741 0.50013 -0.003558 -0.008918 0.000981
0.85816 15.10355 8.04565 0.022849 -0.081678 0.030843
2.55395 4.46850 0.44513 0.001942 0.002222 -0.002029
0.64003 4.50458 7.74817 0.001806 0.002836 0.001103
6.45921 15.08693 5.60939 -0.006398 -0.020197 -0.016115
4.70214 14.91481 2.28360 0.001730 -0.003884 0.003901
6.38684 4.50234 5.87105 0.001683 0.001949 -0.001788
4.47116 4.46822 2.34017 0.001086 0.003423 0.001446
6.60429 14.92446 0.48047 -0.002576 -0.000698 -0.000917
4.53629 15.03747 8.05091 -0.010461 -0.023511 0.025437
6.38720 4.47035 0.44475 0.001529 0.003010 -0.001789
4.47110 4.50500 7.74899 0.001792 0.000795 0.000844
0.08903 15.01953 1.65510 -0.002182 0.010381 -0.001360
7.14780 4.41979 6.52311 0.002245 -0.001772 -0.000510
1.39716 4.38406 1.68870 0.002145 -0.000434 -0.000316
2.00277 15.02315 1.15031 0.002177 0.002437 -0.001825
0.11516 15.73771 8.02647 -0.064223 0.039789 0.003839
7.14528 4.38569 1.09825 0.001786 -0.001259 -0.000386
1.40130 4.42034 7.09688 0.002165 -0.000890 -0.000089
7.20150 15.72549 5.61292 0.000148 0.008288 -0.008623
3.92648 15.01512 1.64338 0.001547 0.006006 0.003086
3.31630 4.41646 6.52154 0.002693 0.000142 0.000167
5.22939 4.38225 1.68724 0.001898 -0.000895 -0.000411
5.83813 15.02512 1.13477 0.004514 0.001874 -0.010545
3.31273 4.38227 1.09746 0.002178 -0.000802 0.000049
5.23246 4.42203 7.09752 0.002632 -0.001918 -0.000713
3.50816 18.35842 6.93887 -0.018693 -0.016236 0.006843
3.58659 17.32114 6.87503 0.028641 -0.030346 0.005488
6.18510 17.02350 7.81812 0.008547 -0.007853 -0.021764
2.99379 17.22955 4.20577 0.056415 0.003260 -0.048854
4.30859 17.24912 9.48192 -0.010029 -0.014917 0.035655
1.07630 16.98075 5.81257 -0.048334 -0.013397 -0.006381
3.24819 20.09685 7.21675 0.034391 0.004621 -0.034931
4.43720 20.15229 6.10990 -0.001411 0.059967 0.008115
-----------------------------------------------------------------------------------
total drift: -0.041378 -0.024219 -0.008835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4229698610 eV
energy without entropy= -444.4022926792 energy(sigma->0) = -444.41607747
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.163 1.792
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.925 0.162 1.791
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.786
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.931 0.152 1.792
37 0.704 0.919 0.165 1.788
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.068
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.940 0.010 4.195
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.472 3.755 0.005 5.231
79 1.503 3.555 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.39 5.00 177.22
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 779.960
User time (sec): 778.320
System time (sec): 1.640
Elapsed time (sec): 780.063
Maximum memory used (kb): 1588332.
Average memory used (kb): N/A
Minor page faults: 172749
Major page faults: 0
Voluntary context switches: 8184