iterations/neb0_image03_iter12_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 10:40:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
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 0.343 0.658 0.526- 78 1.61 76 1.62 43 1.66 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.38
17 0.098 0.539 0.825- 48 1.71 16 2.34 36 2.36 20 2.37
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.099 0.465 0.692- 17 2.37 15 2.37 18 2.38 38 2.38
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 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 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 23 2.36 2 2.36
26 0.354 0.539 0.433- 43 1.66 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 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 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.600 0.660 0.740- 77 1.60 75 1.62 56 1.65 74 1.67
43 0.353 0.592 0.521- 26 1.66 11 1.66
44 0.112 0.589 0.212- 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 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.117 0.599 0.752- 63 0.95 17 1.71
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.524- 66 0.98 5 1.66
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 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 0.593 0.106- 47 1.01
63 0.037 0.625 0.728- 48 0.95
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.729 0.641- 74 1.09
74 0.463 0.686 0.637- 73 1.09 42 1.67 11 1.68
75 0.803 0.674 0.721- 42 1.62
76 0.362 0.680 0.387- 11 1.62
77 0.556 0.681 0.876- 42 1.60
78 0.139 0.668 0.552- 11 1.61
79 0.430 0.791 0.663-
80 0.569 0.762 0.534-
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)
0.848290680 0.307046030 0.062998450
0.848700460 0.385125860 0.444621160
0.098166450 0.306974780 0.193070650
0.098502650 0.383119790 0.317891610
0.855860850 0.541179810 0.435838010
0.103265930 0.537263900 0.307254520
0.848449460 0.458293370 0.065517780
0.844674470 0.229194510 0.442155070
0.099088290 0.458271100 0.192844200
0.094611570 0.228514630 0.313980250
0.343046760 0.657969170 0.525849750
0.848418690 0.307617740 0.564368520
0.849140010 0.383558220 0.939008280
0.098351780 0.308051150 0.693769400
0.099413540 0.386167790 0.812268230
0.850190750 0.536820980 0.950003080
0.098392430 0.539053930 0.825021890
0.850180250 0.464016660 0.561955150
0.844670860 0.228441190 0.942800080
0.099391540 0.464595540 0.692321860
0.094717930 0.229346500 0.814893630
0.348144880 0.307028970 0.063070810
0.348997460 0.384724830 0.444122330
0.598270640 0.307050320 0.192927440
0.599110370 0.383223380 0.317690150
0.353545350 0.539026400 0.433467850
0.605741650 0.538504130 0.308943280
0.350364080 0.458176070 0.066486200
0.344680730 0.229002550 0.442077390
0.600268840 0.459027860 0.194977620
0.594682700 0.228564790 0.313868170
0.348167570 0.307372440 0.564338870
0.349361830 0.383575390 0.939320410
0.598292850 0.307787800 0.693464300
0.599245930 0.385686600 0.812293750
0.349457200 0.536631630 0.951293320
0.598130760 0.539867640 0.822519340
0.349842300 0.463158790 0.562672110
0.344617380 0.228430620 0.942886980
0.600129650 0.464016080 0.692175320
0.594616190 0.229201650 0.814895770
0.599805280 0.660003320 0.740432330
0.352771360 0.592447880 0.521421330
0.112030630 0.589487380 0.211598860
0.333737580 0.177783520 0.541219170
0.083554260 0.176875130 0.216020070
0.361431800 0.588828550 0.046205800
0.117473090 0.598759300 0.751943380
0.333627840 0.176884950 0.041096860
0.083830500 0.178519130 0.714656920
0.851053190 0.594612570 0.524171510
0.614902400 0.589464000 0.209735290
0.833667990 0.178065700 0.541526480
0.583834900 0.176929520 0.215879650
0.862104490 0.589365280 0.044102220
0.592956570 0.594894760 0.742708490
0.833804910 0.176909160 0.041046050
0.583682440 0.178328800 0.714816850
0.012166290 0.593501640 0.151457590
0.932886080 0.174745400 0.601713820
0.182524920 0.173322750 0.155875310
0.261801410 0.593487670 0.106424380
0.037348870 0.625269470 0.728356240
0.932672690 0.173430620 0.101325190
0.183182660 0.174986620 0.654666590
0.944223350 0.621263120 0.523573650
0.513264220 0.593703240 0.150860360
0.432816570 0.174444780 0.601476940
0.682725570 0.173401640 0.155639770
0.762476130 0.593471730 0.104907020
0.432629610 0.173367430 0.101231780
0.682982340 0.174930050 0.654725270
0.454195070 0.729456490 0.640994410
0.463440820 0.686419760 0.637213290
0.803496720 0.674334050 0.721492720
0.362460500 0.680462620 0.386626240
0.555991820 0.680654000 0.876108040
0.138844780 0.668176950 0.551905960
0.429713580 0.791173860 0.663316920
0.568735760 0.761590900 0.533855610
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)
0.84829068 0.30704603 0.06299845
0.84870046 0.38512586 0.44462116
0.09816645 0.30697478 0.19307065
0.09850265 0.38311979 0.31789161
0.85586085 0.54117981 0.43583801
0.10326593 0.53726390 0.30725452
0.84844946 0.45829337 0.06551778
0.84467447 0.22919451 0.44215507
0.09908829 0.45827110 0.19284420
0.09461157 0.22851463 0.31398025
0.34304676 0.65796917 0.52584975
0.84841869 0.30761774 0.56436852
0.84914001 0.38355822 0.93900828
0.09835178 0.30805115 0.69376940
0.09941354 0.38616779 0.81226823
0.85019075 0.53682098 0.95000308
0.09839243 0.53905393 0.82502189
0.85018025 0.46401666 0.56195515
0.84467086 0.22844119 0.94280008
0.09939154 0.46459554 0.69232186
0.09471793 0.22934650 0.81489363
0.34814488 0.30702897 0.06307081
0.34899746 0.38472483 0.44412233
0.59827064 0.30705032 0.19292744
0.59911037 0.38322338 0.31769015
0.35354535 0.53902640 0.43346785
0.60574165 0.53850413 0.30894328
0.35036408 0.45817607 0.06648620
0.34468073 0.22900255 0.44207739
0.60026884 0.45902786 0.19497762
0.59468270 0.22856479 0.31386817
0.34816757 0.30737244 0.56433887
0.34936183 0.38357539 0.93932041
0.59829285 0.30778780 0.69346430
0.59924593 0.38568660 0.81229375
0.34945720 0.53663163 0.95129332
0.59813076 0.53986764 0.82251934
0.34984230 0.46315879 0.56267211
0.34461738 0.22843062 0.94288698
0.60012965 0.46401608 0.69217532
0.59461619 0.22920165 0.81489577
0.59980528 0.66000332 0.74043233
0.35277136 0.59244788 0.52142133
0.11203063 0.58948738 0.21159886
0.33373758 0.17778352 0.54121917
0.08355426 0.17687513 0.21602007
0.36143180 0.58882855 0.04620580
0.11747309 0.59875930 0.75194338
0.33362784 0.17688495 0.04109686
0.08383050 0.17851913 0.71465692
0.85105319 0.59461257 0.52417151
0.61490240 0.58946400 0.20973529
0.83366799 0.17806570 0.54152648
0.58383490 0.17692952 0.21587965
0.86210449 0.58936528 0.04410222
0.59295657 0.59489476 0.74270849
0.83380491 0.17690916 0.04104605
0.58368244 0.17832880 0.71481685
0.01216629 0.59350164 0.15145759
0.93288608 0.17474540 0.60171382
0.18252492 0.17332275 0.15587531
0.26180141 0.59348767 0.10642438
0.03734887 0.62526947 0.72835624
0.93267269 0.17343062 0.10132519
0.18318266 0.17498662 0.65466659
0.94422335 0.62126312 0.52357365
0.51326422 0.59370324 0.15086036
0.43281657 0.17444478 0.60147694
0.68272557 0.17340164 0.15563977
0.76247613 0.59347173 0.10490702
0.43262961 0.17336743 0.10123178
0.68298234 0.17493005 0.65472527
0.45419507 0.72945649 0.64099441
0.46344082 0.68641976 0.63721329
0.80349672 0.67433405 0.72149272
0.36246050 0.68046262 0.38662624
0.55599182 0.68065400 0.87610804
0.13884478 0.66817695 0.55190596
0.42971358 0.79117386 0.66331692
0.56873576 0.76159090 0.53385561
position of ions in cartesian coordinates (Angst):
6.50053631 7.77630916 0.68273058
6.50367650 9.75377456 4.81847511
0.75225932 7.77450467 2.09235683
0.75483566 9.70296843 3.44507403
6.55854728 13.70602810 4.72328983
0.79133715 13.60685298 3.32979712
6.50175306 11.60682955 0.71003322
6.47282493 5.80462600 4.79174945
0.75932348 11.60626553 2.08990273
0.72501792 5.78740722 3.40268560
2.62880163 16.66385879 5.69877046
6.50151726 7.79078841 6.11620839
6.50704481 9.71407219 10.17627687
0.75367953 7.80176504 7.51855937
0.76181590 9.78016268 8.80276200
6.51509674 13.59563550 10.29543038
0.75399103 13.65218764 8.94097673
6.51501627 11.75177873 6.09005407
6.47279727 5.78554727 10.21736959
0.76164731 11.76643957 7.50287200
0.72583297 5.80847533 8.83121414
2.66786903 7.77587710 0.68351477
2.67440244 9.74361799 4.81306916
4.58460774 7.77641781 2.09080483
4.59104268 9.70559197 3.44289075
2.70925337 13.65149041 4.69760379
4.64185884 13.63826330 3.34809865
2.68487498 11.60385878 0.72052824
2.64132290 5.79976438 4.79090762
4.59992015 11.62543139 2.11302316
4.55711300 5.78867758 3.40147096
2.66804291 7.78457589 6.11588706
2.67719464 9.71450704 10.17965951
4.58477794 7.79509538 7.51525292
4.59208149 9.76797597 8.80303857
2.67792547 13.59083999 10.30941305
4.58353583 13.67279582 8.91385594
2.68087653 11.73005215 6.09782395
2.64083744 5.78527957 10.21831135
4.59885352 11.75176405 7.50128391
4.55660333 5.80480683 8.83123733
4.59636784 16.71537608 8.02425767
2.70332221 15.00445350 5.65077852
0.85850192 14.92947528 2.29315186
2.55746445 4.50258098 5.86533286
0.64028465 4.47957492 2.34106566
2.76968803 14.91278962 0.50074427
0.90020804 15.16429778 8.14900591
2.55662350 4.47982362 0.44537736
0.64240150 4.52121119 7.74492285
6.52170570 15.05927687 5.68058294
4.71205858 14.92888316 2.27295587
6.38848117 4.50972753 5.86866326
4.47398522 4.48095241 2.33954390
6.60639292 14.92638295 0.47794722
4.54388549 15.06642367 8.04892501
6.38953041 4.48043677 0.44482672
4.47281691 4.51639085 7.74665606
0.09323150 15.03114123 1.64138528
7.14879932 4.42563695 6.52092911
1.39870671 4.38960663 1.68926126
2.00621038 15.03078743 1.15334868
0.28620813 15.83569965 7.89338595
7.14716409 4.39233857 1.09808743
1.40374704 4.43174614 7.09479205
7.23567795 15.73423403 5.67410377
3.93319504 15.03624700 1.63491295
3.31671666 4.41802339 6.51836198
5.23179432 4.39160461 1.68670865
5.84293083 15.03038373 1.13690465
3.31528396 4.39073821 1.09707512
5.23376197 4.43031343 7.09542798
3.48054224 18.47436096 6.94662308
3.55139335 17.38440413 6.90564610
6.15727572 17.07831902 7.81900419
2.77757106 17.23353241 4.18996909
4.26062092 17.23837933 9.49461062
1.06398143 16.92238307 5.98114838
3.29293813 20.03742741 7.18853792
4.35827900 19.28820345 5.78553205
--------------------------------------------------------------------------------------------------------
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 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. 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 2367
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2095553E+04 (-0.1159838E+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 = 22341.73979542
-Hartree energ DENC = -36528.12899829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57616056
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01094607
eigenvalues EBANDS = -527.73268756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.55256909 eV
energy without entropy = 2095.54162302 energy(sigma->0) = 2095.54892040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2232786E+04 (-0.2143611E+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 = 22341.73979542
-Hartree energ DENC = -36528.12899829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57616056
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01364877
eigenvalues EBANDS = -2760.52131080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.23335145 eV
energy without entropy = -137.24700022 energy(sigma->0) = -137.23790104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3271111E+03 (-0.3229313E+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 = 22341.73979542
-Hartree energ DENC = -36528.12899829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57616056
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03226659
eigenvalues EBANDS = -3087.58645774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.34441375 eV
energy without entropy = -464.31214716 energy(sigma->0) = -464.33365822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1298788E+02 (-0.1293391E+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 = 22341.73979542
-Hartree energ DENC = -36528.12899829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57616056
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03128474
eigenvalues EBANDS = -3100.57532066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.33229482 eV
energy without entropy = -477.30101007 energy(sigma->0) = -477.32186657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4828773E+00 (-0.4826385E+00)
number of electron 325.9999666 magnetization
augmentation part 12.3222802 magnetization
Broyden mixing:
rms(total) = 0.43051E+01 rms(broyden)= 0.43020E+01
rms(prec ) = 0.45073E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -36528.12899829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57616056
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03136185
eigenvalues EBANDS = -3101.05812089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.81517216 eV
energy without entropy = -477.78381031 energy(sigma->0) = -477.80471821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2756689E+02 (-0.1473951E+02)
number of electron 325.9999713 magnetization
augmentation part 7.8930150 magnetization
Broyden mixing:
rms(total) = 0.40663E+01 rms(broyden)= 0.40641E+01
rms(prec ) = 0.44607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
0.5423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -36917.06719418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.64109124
PAW double counting = 19909.27240087 -19240.74243297
entropy T*S EENTRO = 0.02287255
eigenvalues EBANDS = -2704.99669233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.24828519 eV
energy without entropy = -450.27115774 energy(sigma->0) = -450.25590937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3939096E+01 (-0.1342577E+02)
number of electron 325.9999697 magnetization
augmentation part 9.5996827 magnetization
Broyden mixing:
rms(total) = 0.21679E+01 rms(broyden)= 0.21649E+01
rms(prec ) = 0.23041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
1.1553 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -36952.46437212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16087466
PAW double counting = 23516.30036661 -22845.83060647
entropy T*S EENTRO = -0.02014673
eigenvalues EBANDS = -2673.95516719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.18738161 eV
energy without entropy = -454.16723488 energy(sigma->0) = -454.18066603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6563228E+01 (-0.9466637E+00)
number of electron 325.9999698 magnetization
augmentation part 9.6617373 magnetization
Broyden mixing:
rms(total) = 0.13582E+01 rms(broyden)= 0.13581E+01
rms(prec ) = 0.14921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
0.4109 0.9504 2.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -36999.99518302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.96054271
PAW double counting = 28975.05423943 -28305.50264157
entropy T*S EENTRO = -0.01482294
eigenvalues EBANDS = -2623.74795818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.62415393 eV
energy without entropy = -447.60933099 energy(sigma->0) = -447.61921295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1599724E+01 (-0.1970055E+01)
number of electron 325.9999726 magnetization
augmentation part 8.8021866 magnetization
Broyden mixing:
rms(total) = 0.12330E+01 rms(broyden)= 0.12245E+01
rms(prec ) = 0.12913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
1.9927 0.9664 0.3947 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37026.90006357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43976847
PAW double counting = 34866.21619808 -34197.97713231
entropy T*S EENTRO = 0.02752349
eigenvalues EBANDS = -2600.45239395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02443017 eV
energy without entropy = -446.05195366 energy(sigma->0) = -446.03360466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7955088E+00 (-0.3927736E+00)
number of electron 325.9999724 magnetization
augmentation part 8.7861113 magnetization
Broyden mixing:
rms(total) = 0.11332E+01 rms(broyden)= 0.11326E+01
rms(prec ) = 0.11931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
1.9425 0.9650 0.4083 0.4377 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37027.98187170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41987917
PAW double counting = 34943.55940927 -34275.05004602
entropy T*S EENTRO = 0.02285403
eigenvalues EBANDS = -2598.82081571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22892133 eV
energy without entropy = -445.25177536 energy(sigma->0) = -445.23653934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.6104997E+00 (-0.6881527E-01)
number of electron 325.9999724 magnetization
augmentation part 8.8324234 magnetization
Broyden mixing:
rms(total) = 0.10116E+01 rms(broyden)= 0.10110E+01
rms(prec ) = 0.10711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
1.7695 0.9380 0.8519 0.8519 0.4158 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37027.01888427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22854750
PAW double counting = 34626.08507298 -33957.31902744
entropy T*S EENTRO = 0.00729827
eigenvalues EBANDS = -2599.22309834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.61842167 eV
energy without entropy = -444.62571994 energy(sigma->0) = -444.62085443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.6515723E+00 (-0.6502859E+00)
number of electron 325.9999699 magnetization
augmentation part 9.6024245 magnetization
Broyden mixing:
rms(total) = 0.89449E+00 rms(broyden)= 0.88209E+00
rms(prec ) = 0.10129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
2.0522 1.0499 1.0499 0.6968 0.6968 0.4061 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37029.28215679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51463605
PAW double counting = 33681.45526480 -33012.10241090
entropy T*S EENTRO = 0.00630790
eigenvalues EBANDS = -2596.18016009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96684941 eV
energy without entropy = -443.97315731 energy(sigma->0) = -443.96895204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.9807901E-01 (-0.4460478E+00)
number of electron 325.9999722 magnetization
augmentation part 8.8984775 magnetization
Broyden mixing:
rms(total) = 0.67511E+00 rms(broyden)= 0.66433E+00
rms(prec ) = 0.72041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
2.2397 1.5371 1.0414 0.7418 0.5409 0.5409 0.4038 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37027.55842854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72782462
PAW double counting = 34443.38329100 -33774.04589508
entropy T*S EENTRO = 0.02287440
eigenvalues EBANDS = -2599.02010644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86877040 eV
energy without entropy = -443.89164480 energy(sigma->0) = -443.87639520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3030746E+00 (-0.2510077E+00)
number of electron 325.9999706 magnetization
augmentation part 9.2956250 magnetization
Broyden mixing:
rms(total) = 0.38173E+00 rms(broyden)= 0.37626E+00
rms(prec ) = 0.41649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8584
2.2533 1.5408 0.9575 0.7961 0.5626 0.5626 0.4362 0.3621 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37030.55196644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77976710
PAW double counting = 34302.35196575 -33632.80207057
entropy T*S EENTRO = -0.05662213
eigenvalues EBANDS = -2595.90843919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56569584 eV
energy without entropy = -443.50907371 energy(sigma->0) = -443.54682180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1309034E-01 (-0.1774825E-01)
number of electron 325.9999711 magnetization
augmentation part 9.1856959 magnetization
Broyden mixing:
rms(total) = 0.14250E+00 rms(broyden)= 0.14150E+00
rms(prec ) = 0.14942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
2.2686 1.4844 1.4844 0.6996 0.6996 0.7578 0.7578 0.3957 0.4781 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37028.74238928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79237391
PAW double counting = 34369.48192793 -33699.92786222
entropy T*S EENTRO = -0.03944143
eigenvalues EBANDS = -2597.73888405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.55260551 eV
energy without entropy = -443.51316408 energy(sigma->0) = -443.53945836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5182908E-01 (-0.1769049E-01)
number of electron 325.9999706 magnetization
augmentation part 9.3288379 magnetization
Broyden mixing:
rms(total) = 0.39514E+00 rms(broyden)= 0.39404E+00
rms(prec ) = 0.43804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
2.3874 1.6130 1.6130 0.9596 0.9596 0.9581 0.6115 0.6115 0.4331 0.3818
0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37030.51893346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81821534
PAW double counting = 34477.17996989 -33807.63433131
entropy T*S EENTRO = -0.05866395
eigenvalues EBANDS = -2596.01236072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60443458 eV
energy without entropy = -443.54577063 energy(sigma->0) = -443.58487993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.6680481E-01 (-0.3334956E-01)
number of electron 325.9999715 magnetization
augmentation part 9.1333364 magnetization
Broyden mixing:
rms(total) = 0.89200E-01 rms(broyden)= 0.79323E-01
rms(prec ) = 0.85021E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
2.5247 1.6803 1.3644 1.3644 0.8919 0.8919 0.6297 0.6297 0.6718 0.2552
0.4088 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37029.86881241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96723075
PAW double counting = 34621.76248102 -33952.23936335
entropy T*S EENTRO = -0.02051228
eigenvalues EBANDS = -2596.76032315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.53762977 eV
energy without entropy = -443.51711750 energy(sigma->0) = -443.53079235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3173306E-01 (-0.1660156E-02)
number of electron 325.9999713 magnetization
augmentation part 9.1353886 magnetization
Broyden mixing:
rms(total) = 0.52826E-01 rms(broyden)= 0.52467E-01
rms(prec ) = 0.60064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
2.5306 1.5045 1.5045 1.3872 0.9112 0.9112 0.6271 0.6271 0.7047 0.4081
0.3531 0.2555 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37029.85383308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99111388
PAW double counting = 34633.23427630 -33963.69969093
entropy T*S EENTRO = -0.03002303
eigenvalues EBANDS = -2596.83287560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56936283 eV
energy without entropy = -443.53933980 energy(sigma->0) = -443.55935516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7560275E-03 (-0.3414145E-03)
number of electron 325.9999714 magnetization
augmentation part 9.1316529 magnetization
Broyden mixing:
rms(total) = 0.62622E-01 rms(broyden)= 0.62500E-01
rms(prec ) = 0.68665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
2.6099 1.7889 1.7889 1.0253 1.0253 0.8060 0.8060 0.7834 0.6010 0.6010
0.4642 0.2552 0.3927 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37030.44404714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01132939
PAW double counting = 34655.92850309 -33986.40771748
entropy T*S EENTRO = -0.02359097
eigenvalues EBANDS = -2596.25626538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57011886 eV
energy without entropy = -443.54652789 energy(sigma->0) = -443.56225520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1643411E-03 (-0.1357468E-03)
number of electron 325.9999714 magnetization
augmentation part 9.1327108 magnetization
Broyden mixing:
rms(total) = 0.53672E-01 rms(broyden)= 0.53665E-01
rms(prec ) = 0.58811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
2.5927 2.5927 1.2191 1.2191 1.3093 1.3093 0.6169 0.6169 0.8109 0.8109
0.7031 0.2552 0.4282 0.3837 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.14228023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05012462
PAW double counting = 34683.58590999 -34014.07100520
entropy T*S EENTRO = -0.02546441
eigenvalues EBANDS = -2595.58923761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57028320 eV
energy without entropy = -443.54481880 energy(sigma->0) = -443.56179507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3561404E-02 (-0.2700415E-03)
number of electron 325.9999712 magnetization
augmentation part 9.1699688 magnetization
Broyden mixing:
rms(total) = 0.42774E-01 rms(broyden)= 0.41589E-01
rms(prec ) = 0.45646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
2.6670 2.5188 1.3279 1.3279 1.3671 1.3671 0.8209 0.8209 0.6185 0.6185
0.6672 0.6672 0.2552 0.4505 0.3907 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.42487755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04392928
PAW double counting = 34673.30276988 -34003.78059916
entropy T*S EENTRO = -0.04221483
eigenvalues EBANDS = -2595.29452186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57384461 eV
energy without entropy = -443.53162977 energy(sigma->0) = -443.55977300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2029975E-02 (-0.9020899E-04)
number of electron 325.9999713 magnetization
augmentation part 9.1535087 magnetization
Broyden mixing:
rms(total) = 0.80584E-02 rms(broyden)= 0.73321E-02
rms(prec ) = 0.83153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
3.0161 2.5118 1.8570 1.4557 1.4557 0.8836 0.8836 0.6171 0.6171 0.8102
0.8102 0.8556 0.6122 0.2552 0.4423 0.3896 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.37007702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05099612
PAW double counting = 34676.52085207 -34007.00279343
entropy T*S EENTRO = -0.03376159
eigenvalues EBANDS = -2595.36276038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57587458 eV
energy without entropy = -443.54211299 energy(sigma->0) = -443.56462072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2357490E-02 (-0.4068663E-04)
number of electron 325.9999713 magnetization
augmentation part 9.1509460 magnetization
Broyden mixing:
rms(total) = 0.12162E-01 rms(broyden)= 0.12080E-01
rms(prec ) = 0.13013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
3.4279 2.6372 2.1623 1.4001 1.4001 1.0144 1.0144 0.6178 0.6178 0.8021
0.8021 0.7687 0.7687 0.7557 0.2552 0.4412 0.3893 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.48464997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06013906
PAW double counting = 34679.98588064 -34010.47397497
entropy T*S EENTRO = -0.03231098
eigenvalues EBANDS = -2595.25498549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57823207 eV
energy without entropy = -443.54592109 energy(sigma->0) = -443.56746174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1175673E-02 (-0.2822915E-04)
number of electron 325.9999713 magnetization
augmentation part 9.1556449 magnetization
Broyden mixing:
rms(total) = 0.51116E-02 rms(broyden)= 0.49957E-02
rms(prec ) = 0.56434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
3.7003 2.8049 2.2299 1.4209 1.4209 1.1911 1.1911 0.8831 0.8831 0.6176
0.6176 0.8337 0.8337 0.6566 0.6566 0.2552 0.4420 0.3894 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.57122555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05995807
PAW double counting = 34674.30746864 -34004.79656657
entropy T*S EENTRO = -0.03407556
eigenvalues EBANDS = -2595.16663641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57940774 eV
energy without entropy = -443.54533219 energy(sigma->0) = -443.56804923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.8309707E-03 (-0.1231271E-04)
number of electron 325.9999713 magnetization
augmentation part 9.1587073 magnetization
Broyden mixing:
rms(total) = 0.89094E-02 rms(broyden)= 0.88352E-02
rms(prec ) = 0.98001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
5.1491 2.5831 2.5831 1.6722 1.5089 1.5089 0.9444 0.9444 0.6176 0.6176
0.9773 0.9773 0.8173 0.8173 0.6653 0.6653 0.2552 0.4420 0.3894 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.53834806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05618090
PAW double counting = 34668.67209059 -33999.15951473
entropy T*S EENTRO = -0.03579666
eigenvalues EBANDS = -2595.19652038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58023871 eV
energy without entropy = -443.54444205 energy(sigma->0) = -443.56830649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4073006E-03 (-0.1256605E-04)
number of electron 325.9999713 magnetization
augmentation part 9.1555167 magnetization
Broyden mixing:
rms(total) = 0.18623E-02 rms(broyden)= 0.17335E-02
rms(prec ) = 0.18674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
5.0432 2.5654 2.5654 1.5841 1.5841 1.6247 0.9409 0.9409 0.6176 0.6176
0.8237 0.8237 0.8825 0.8825 0.8323 0.6565 0.6565 0.2552 0.4420 0.3894
0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.48305838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05617571
PAW double counting = 34670.41931629 -34000.90615370
entropy T*S EENTRO = -0.03447644
eigenvalues EBANDS = -2595.25411912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58064602 eV
energy without entropy = -443.54616958 energy(sigma->0) = -443.56915387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.9550211E-04 (-0.1472473E-05)
number of electron 325.9999713 magnetization
augmentation part 9.1555420 magnetization
Broyden mixing:
rms(total) = 0.13844E-02 rms(broyden)= 0.13768E-02
rms(prec ) = 0.14856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
5.3604 2.7116 2.7116 1.6527 1.6527 1.6416 1.1306 1.1306 0.9473 0.9473
0.6176 0.6176 0.8536 0.8536 0.9094 0.9094 0.6745 0.6745 0.2552 0.4420
0.3894 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.49722871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05641159
PAW double counting = 34671.48851534 -34001.97535486
entropy T*S EENTRO = -0.03450889
eigenvalues EBANDS = -2595.24024562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58074152 eV
energy without entropy = -443.54623263 energy(sigma->0) = -443.56923855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1140284E-03 (-0.1725575E-05)
number of electron 325.9999713 magnetization
augmentation part 9.1562252 magnetization
Broyden mixing:
rms(total) = 0.26269E-02 rms(broyden)= 0.26210E-02
rms(prec ) = 0.28670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
6.1374 2.7401 2.7401 1.8323 1.8323 1.4299 1.4299 1.0575 1.0575 0.9219
0.9219 1.0492 0.6176 0.6176 0.8282 0.8282 0.8067 0.6717 0.6717 0.2552
0.4420 0.3894 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.49954774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05641556
PAW double counting = 34672.23189060 -34002.71834197
entropy T*S EENTRO = -0.03485720
eigenvalues EBANDS = -2595.23808442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58085555 eV
energy without entropy = -443.54599835 energy(sigma->0) = -443.56923648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5019013E-04 (-0.8020542E-06)
number of electron 325.9999713 magnetization
augmentation part 9.1549028 magnetization
Broyden mixing:
rms(total) = 0.11603E-02 rms(broyden)= 0.11042E-02
rms(prec ) = 0.11791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
6.5746 3.0710 2.5253 1.7561 1.7561 1.7623 1.7623 1.0434 1.0434 0.9306
0.9306 0.6176 0.6176 0.9628 0.9628 0.8441 0.8441 0.8760 0.6700 0.6700
0.2552 0.4420 0.3894 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.47728081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05604477
PAW double counting = 34673.24753935 -34003.73447409
entropy T*S EENTRO = -0.03416965
eigenvalues EBANDS = -2595.26023496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58090574 eV
energy without entropy = -443.54673609 energy(sigma->0) = -443.56951585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3329897E-04 (-0.3676850E-06)
number of electron 325.9999713 magnetization
augmentation part 9.1554716 magnetization
Broyden mixing:
rms(total) = 0.66487E-03 rms(broyden)= 0.65304E-03
rms(prec ) = 0.70930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
6.9469 2.9245 2.5062 1.9971 1.9971 1.4368 1.4368 1.4459 1.4459 0.9292
0.9292 0.6176 0.6176 0.9155 0.9155 0.9151 0.9151 0.8678 0.8678 0.6698
0.6698 0.2552 0.4420 0.3894 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.46500567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05511319
PAW double counting = 34672.49116671 -34002.97783300
entropy T*S EENTRO = -0.03449538
eigenvalues EBANDS = -2595.27155452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58093904 eV
energy without entropy = -443.54644366 energy(sigma->0) = -443.56944058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1450722E-04 (-0.2274574E-06)
number of electron 325.9999713 magnetization
augmentation part 9.1550666 magnetization
Broyden mixing:
rms(total) = 0.51658E-03 rms(broyden)= 0.50783E-03
rms(prec ) = 0.56608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
7.0451 2.8979 2.3606 2.3606 2.2764 1.5368 1.5368 1.5001 1.1681 1.1681
0.9277 0.9277 0.6176 0.6176 0.9285 0.9285 0.8248 0.8248 0.8952 0.8707
0.6701 0.6701 0.2552 0.4420 0.3894 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.46283247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05521090
PAW double counting = 34672.53728030 -34003.02390533
entropy T*S EENTRO = -0.03431267
eigenvalues EBANDS = -2595.27406390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58095354 eV
energy without entropy = -443.54664088 energy(sigma->0) = -443.56951599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1251476E-04 (-0.1097752E-06)
number of electron 325.9999713 magnetization
augmentation part 9.1550377 magnetization
Broyden mixing:
rms(total) = 0.55641E-03 rms(broyden)= 0.55580E-03
rms(prec ) = 0.61161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
7.2748 3.0412 2.5473 2.5473 1.4914 1.4914 1.5843 1.5843 1.2507 1.2507
0.9310 0.9310 0.6176 0.6176 1.1116 0.9390 0.9390 0.8343 0.8343 0.8613
0.8613 0.6708 0.6708 0.2552 0.4420 0.3894 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.46501495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05524696
PAW double counting = 34672.63488401 -34003.12148985
entropy T*S EENTRO = -0.03429967
eigenvalues EBANDS = -2595.27196218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58096606 eV
energy without entropy = -443.54666639 energy(sigma->0) = -443.56953283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6891587E-05 (-0.7388182E-07)
number of electron 325.9999713 magnetization
augmentation part 9.1550377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22341.73979542
-Hartree energ DENC = -37031.46652361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05500792
PAW double counting = 34672.53162362 -34003.01813778
entropy T*S EENTRO = -0.03446818
eigenvalues EBANDS = -2595.27014455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58097295 eV
energy without entropy = -443.54650477 energy(sigma->0) = -443.56948355
--------------------------------------------------------------------------------------------------------
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 -89.8693 2 -89.8987 3 -89.8680 4 -89.8679 5 -89.9908
6 -89.9989 7 -89.7209 8 -90.2099 9 -89.7327 10 -90.2018
11 -90.3633 12 -89.8415 13 -89.8759 14 -89.8496 15 -89.9233
16 -89.9863 17 -90.0364 18 -89.8536 19 -90.1981 20 -89.8730
21 -90.2079 22 -89.8683 23 -89.9054 24 -89.8706 25 -89.8641
26 -90.0824 27 -90.0014 28 -89.7093 29 -90.2111 30 -89.7233
31 -90.2046 32 -89.8428 33 -89.8783 34 -89.8465 35 -89.9174
36 -89.9718 37 -90.0971 38 -89.8768 39 -90.1980 40 -89.8785
41 -90.2078 42 -90.2022 43 -76.5055 44 -76.7975 45 -76.9841
46 -76.9886 47 -76.7159 48 -76.1098 49 -76.9884 50 -76.9871
51 -76.4264 52 -76.7733 53 -76.9821 54 -76.9875 55 -76.7455
56 -76.5076 57 -76.9889 58 -76.9825 59 -39.9915 60 -40.2907
61 -40.3233 62 -39.9021 63 -40.4560 64 -40.3202 65 -40.2946
66 -40.2032 67 -39.9113 68 -40.2972 69 -40.3195 70 -39.8881
71 -40.3226 72 -40.2900 73 -37.4109 74 -67.9101 75 -80.4858
76 -80.2625 77 -80.2689 78 -80.7215 79 -78.5203 80 -78.3418
E-fermi : -0.9203 XC(G=0): -5.5525 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0202 2.00000
2 -24.8156 2.00000
3 -24.2701 2.00000
4 -24.2506 2.00000
5 -21.9355 2.00000
6 -21.7285 2.00000
7 -21.6853 2.00000
8 -21.5724 2.00000
9 -21.1980 2.00000
10 -21.1973 2.00000
11 -21.1941 2.00000
12 -21.1915 2.00000
13 -21.0093 2.00000
14 -20.9535 2.00000
15 -20.7582 2.00000
16 -20.6972 2.00000
17 -20.6855 2.00000
18 -20.5577 2.00000
19 -20.4643 2.00000
20 -20.4557 2.00000
21 -20.4089 2.00000
22 -20.3024 2.00000
23 -15.8716 2.00000
24 -12.3843 2.00000
25 -11.6996 2.00000
26 -11.3844 2.00000
27 -11.3076 2.00000
28 -10.9485 2.00000
29 -10.9289 2.00000
30 -10.7507 2.00000
31 -10.6038 2.00000
32 -10.4382 2.00000
33 -10.4308 2.00000
34 -10.3153 2.00000
35 -10.3080 2.00000
36 -10.1873 2.00000
37 -10.1810 2.00000
38 -10.0834 2.00000
39 -10.0525 2.00000
40 -10.0415 2.00000
41 -9.7020 2.00000
42 -9.6763 2.00000
43 -9.6381 2.00000
44 -9.6220 2.00000
45 -9.5004 2.00000
46 -9.3146 2.00000
47 -9.2372 2.00000
48 -9.1767 2.00000
49 -9.0876 2.00000
50 -8.8651 2.00000
51 -8.8406 2.00000
52 -8.7018 2.00000
53 -8.6794 2.00000
54 -8.4680 2.00000
55 -8.3085 2.00000
56 -8.1189 2.00000
57 -7.9831 2.00000
58 -7.8969 2.00000
59 -7.8119 2.00000
60 -7.7885 2.00000
61 -7.6688 2.00000
62 -7.6457 2.00000
63 -7.5728 2.00000
64 -7.4851 2.00000
65 -7.1435 2.00000
66 -7.0515 2.00000
67 -6.9926 2.00000
68 -6.9683 2.00000
69 -6.9060 2.00000
70 -6.8678 2.00000
71 -6.8206 2.00000
72 -6.7513 2.00000
73 -6.7135 2.00000
74 -6.6711 2.00000
75 -6.6204 2.00000
76 -6.5240 2.00000
77 -6.4914 2.00000
78 -6.3273 2.00000
79 -6.2615 2.00000
80 -6.2302 2.00000
81 -5.9186 2.00000
82 -5.8335 2.00000
83 -5.7328 2.00000
84 -5.7240 2.00000
85 -5.6492 2.00000
86 -5.5986 2.00000
87 -5.5849 2.00000
88 -5.4967 2.00000
89 -5.4716 2.00000
90 -5.3896 2.00000
91 -5.2804 2.00000
92 -5.2261 2.00000
93 -5.1094 2.00000
94 -5.0534 2.00000
95 -5.0249 2.00000
96 -5.0116 2.00000
97 -5.0103 2.00000
98 -4.8689 2.00000
99 -4.8177 2.00000
100 -4.7541 2.00000
101 -4.7430 2.00000
102 -4.6979 2.00000
103 -4.6761 2.00000
104 -4.6557 2.00000
105 -4.6382 2.00000
106 -4.6076 2.00000
107 -4.5595 2.00000
108 -4.4955 2.00000
109 -4.4890 2.00000
110 -4.4467 2.00000
111 -4.4150 2.00000
112 -4.4060 2.00000
113 -4.3519 2.00000
114 -4.3140 2.00000
115 -4.2666 2.00000
116 -4.1963 2.00000
117 -4.1666 2.00000
118 -4.1295 2.00000
119 -4.1228 2.00000
120 -4.0720 2.00000
121 -4.0362 2.00000
122 -3.9536 2.00000
123 -3.9031 2.00000
124 -3.7445 2.00000
125 -3.7355 2.00000
126 -3.7040 2.00000
127 -3.6708 2.00000
128 -3.5840 2.00000
129 -3.5236 2.00000
130 -3.4904 2.00000
131 -3.4642 2.00000
132 -3.4400 2.00000
133 -3.3384 2.00000
134 -3.2145 2.00000
135 -3.1604 2.00000
136 -2.6683 2.00000
137 -2.6439 2.00000
138 -2.6251 2.00000
139 -2.5632 2.00000
140 -2.5130 2.00000
141 -2.4707 2.00000
142 -2.3518 2.00000
143 -2.3336 2.00000
144 -2.3228 2.00000
145 -2.3133 2.00000
146 -2.2888 2.00000
147 -2.2573 2.00000
148 -2.2517 2.00000
149 -2.2483 2.00000
150 -2.1727 2.00000
151 -2.1034 2.00000
152 -2.0636 2.00000
153 -1.9831 2.00000
154 -1.9680 2.00000
155 -1.8201 2.00000
156 -1.7536 2.00000
157 -1.6652 2.00000
158 -1.6121 2.00001
159 -1.4628 2.00085
160 -1.2242 2.05354
161 -1.0823 1.98504
162 -0.9894 1.54790
163 -0.8829 0.68942
164 -0.6735 -0.07089
165 0.2847 -0.00000
166 0.6090 -0.00000
167 0.6168 -0.00000
168 0.6845 -0.00000
169 0.6870 -0.00000
170 0.6930 -0.00000
171 0.8626 -0.00000
172 0.8911 -0.00000
173 0.9414 -0.00000
174 0.9728 -0.00000
175 1.0430 -0.00000
176 1.1871 -0.00000
177 1.2069 -0.00000
178 1.3506 -0.00000
179 1.5345 -0.00000
180 1.5763 -0.00000
181 1.6733 -0.00000
182 1.6849 -0.00000
183 2.0540 -0.00000
184 2.0618 -0.00000
185 2.1225 -0.00000
186 2.1939 -0.00000
187 2.2382 -0.00000
188 2.2611 -0.00000
189 2.3813 -0.00000
190 2.4192 -0.00000
191 2.4477 -0.00000
192 2.4672 -0.00000
193 2.5057 -0.00000
194 2.5302 -0.00000
195 2.5420 -0.00000
196 2.7850 -0.00000
197 2.7916 -0.00000
198 2.8674 -0.00000
199 2.9675 -0.00000
200 3.1431 -0.00000
201 3.1623 -0.00000
202 3.1665 -0.00000
203 3.1742 -0.00000
204 3.1885 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0191 2.00000
2 -24.8155 2.00000
3 -24.2697 2.00000
4 -24.2498 2.00000
5 -21.9352 2.00000
6 -21.5715 2.00000
7 -21.5696 2.00000
8 -21.5384 2.00000
9 -21.5366 2.00000
10 -21.4081 2.00000
11 -21.3885 2.00000
12 -20.8788 2.00000
13 -20.8768 2.00000
14 -20.8387 2.00000
15 -20.8364 2.00000
16 -20.6838 2.00000
17 -20.5943 2.00000
18 -20.5746 2.00000
19 -20.5519 2.00000
20 -20.4548 2.00000
21 -20.4440 2.00000
22 -20.3056 2.00000
23 -15.8710 2.00000
24 -11.8554 2.00000
25 -11.8502 2.00000
26 -11.2212 2.00000
27 -11.2100 2.00000
28 -10.9836 2.00000
29 -10.9633 2.00000
30 -10.8454 2.00000
31 -10.8398 2.00000
32 -10.7124 2.00000
33 -10.6448 2.00000
34 -10.5480 2.00000
35 -10.5245 2.00000
36 -10.3371 2.00000
37 -10.3131 2.00000
38 -10.3037 2.00000
39 -10.2572 2.00000
40 -9.7218 2.00000
41 -9.7025 2.00000
42 -9.6475 2.00000
43 -9.5910 2.00000
44 -9.5650 2.00000
45 -9.4317 2.00000
46 -9.4110 2.00000
47 -9.4091 2.00000
48 -9.3045 2.00000
49 -9.2651 2.00000
50 -8.6916 2.00000
51 -8.6701 2.00000
52 -8.6171 2.00000
53 -8.4775 2.00000
54 -8.4670 2.00000
55 -8.3771 2.00000
56 -8.2668 2.00000
57 -8.0415 2.00000
58 -7.8093 2.00000
59 -7.7453 2.00000
60 -7.5568 2.00000
61 -7.5508 2.00000
62 -7.4749 2.00000
63 -7.4297 2.00000
64 -7.3230 2.00000
65 -7.2523 2.00000
66 -6.9332 2.00000
67 -6.9035 2.00000
68 -6.8541 2.00000
69 -6.7065 2.00000
70 -6.6708 2.00000
71 -6.6471 2.00000
72 -6.5622 2.00000
73 -6.5392 2.00000
74 -6.4631 2.00000
75 -6.3586 2.00000
76 -6.0657 2.00000
77 -6.0263 2.00000
78 -5.9619 2.00000
79 -5.9181 2.00000
80 -5.8584 2.00000
81 -5.7870 2.00000
82 -5.7656 2.00000
83 -5.6117 2.00000
84 -5.5304 2.00000
85 -5.5064 2.00000
86 -5.4825 2.00000
87 -5.4606 2.00000
88 -5.4291 2.00000
89 -5.3944 2.00000
90 -5.3843 2.00000
91 -5.3439 2.00000
92 -5.3052 2.00000
93 -5.2412 2.00000
94 -5.1923 2.00000
95 -5.1315 2.00000
96 -5.0161 2.00000
97 -5.0100 2.00000
98 -4.9856 2.00000
99 -4.9360 2.00000
100 -4.9217 2.00000
101 -4.8632 2.00000
102 -4.8398 2.00000
103 -4.8143 2.00000
104 -4.6856 2.00000
105 -4.6718 2.00000
106 -4.6103 2.00000
107 -4.5926 2.00000
108 -4.5673 2.00000
109 -4.5154 2.00000
110 -4.5046 2.00000
111 -4.4622 2.00000
112 -4.3929 2.00000
113 -4.3760 2.00000
114 -4.3338 2.00000
115 -4.2838 2.00000
116 -4.2350 2.00000
117 -4.2243 2.00000
118 -4.1880 2.00000
119 -4.1516 2.00000
120 -4.1248 2.00000
121 -4.0331 2.00000
122 -4.0216 2.00000
123 -3.9788 2.00000
124 -3.9019 2.00000
125 -3.8894 2.00000
126 -3.8359 2.00000
127 -3.7986 2.00000
128 -3.7122 2.00000
129 -3.6758 2.00000
130 -3.6018 2.00000
131 -3.4249 2.00000
132 -3.3918 2.00000
133 -3.3587 2.00000
134 -3.3289 2.00000
135 -3.2662 2.00000
136 -3.2511 2.00000
137 -3.1081 2.00000
138 -3.0988 2.00000
139 -3.0847 2.00000
140 -3.0161 2.00000
141 -2.9039 2.00000
142 -2.8484 2.00000
143 -2.6838 2.00000
144 -2.6492 2.00000
145 -2.6181 2.00000
146 -2.5091 2.00000
147 -2.3496 2.00000
148 -2.3468 2.00000
149 -2.2897 2.00000
150 -2.2326 2.00000
151 -2.2275 2.00000
152 -2.1726 2.00000
153 -2.1463 2.00000
154 -2.0568 2.00000
155 -2.0551 2.00000
156 -1.9338 2.00000
157 -1.9161 2.00000
158 -1.8610 2.00000
159 -1.8467 2.00000
160 -1.7141 2.00000
161 -1.7002 2.00000
162 -1.6094 2.00001
163 -1.0904 2.00370
164 -0.8817 0.67955
165 0.3585 -0.00000
166 0.3642 -0.00000
167 0.8221 -0.00000
168 0.8232 -0.00000
169 1.5345 -0.00000
170 1.5561 -0.00000
171 1.5991 -0.00000
172 1.6056 -0.00000
173 1.6182 -0.00000
174 1.6327 -0.00000
175 1.7757 -0.00000
176 1.7776 -0.00000
177 1.9658 -0.00000
178 1.9792 -0.00000
179 2.1730 -0.00000
180 2.1866 -0.00000
181 2.2377 -0.00000
182 2.2480 -0.00000
183 2.3438 -0.00000
184 2.3506 -0.00000
185 2.3716 -0.00000
186 2.3807 -0.00000
187 2.3870 -0.00000
188 2.4011 -0.00000
189 2.5840 -0.00000
190 2.5941 -0.00000
191 2.6271 -0.00000
192 2.6461 -0.00000
193 2.8023 -0.00000
194 2.8189 -0.00000
195 3.3126 -0.00000
196 3.3140 -0.00000
197 3.4053 -0.00000
198 3.4129 -0.00000
199 3.4716 -0.00000
200 3.4814 -0.00000
201 3.5003 -0.00000
202 3.5178 -0.00000
203 3.6043 -0.00000
204 3.6311 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0197 2.00000
2 -24.8150 2.00000
3 -24.2697 2.00000
4 -24.2503 2.00000
5 -21.9351 2.00000
6 -21.7114 2.00000
7 -21.7032 2.00000
8 -21.5721 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28263.05024-33682.63031 27761.25422 74.22454 -58.86578 -72.52952
Hartree 32687.34792-27389.60136 31733.52084 64.81639 -66.78856 -54.36965
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Total -2.7548435 -21.7191815 -20.6248867 -0.4236066 -0.9631669 -1.1145437
in kB -2.0985219 -16.5447427 -15.7111558 -0.3226854 -0.7336993 -0.8490117
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.807E+01 -.342E+03 -.231E+02 -.119E+02 0.344E+03 0.213E+02 0.408E+01 -.185E+01 0.197E+01 0.352E-04 -.441E-02 0.952E-03
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0.416E+02 -.321E+03 0.528E+02 -.705E+02 0.323E+03 -.335E+02 0.289E+02 -.147E+01 -.195E+02 0.182E-03 -.485E-02 -.962E-04
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0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.617E+01 -.139E-04 0.272E-02 -.542E-04
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.649E+01 -.200E-04 0.204E-02 -.448E-03
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0.261E+02 0.622E+03 0.506E+02 -.498E+02 -.643E+03 -.571E+02 0.238E+02 0.210E+02 0.645E+01 0.380E-05 0.177E-02 -.390E-04
0.260E+02 0.618E+03 -.505E+02 -.496E+02 -.639E+03 0.564E+02 0.236E+02 0.208E+02 -.598E+01 -.118E-04 0.243E-02 0.545E-03
0.404E+02 -.862E+02 0.310E+02 -.455E+02 0.871E+02 -.355E+02 0.511E+01 -.938E+00 0.449E+01 0.157E-03 -.783E-03 0.567E-04
-.411E+02 0.109E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.821E+00 -.467E+01 0.125E-05 0.441E-03 0.315E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.869E+00 0.470E+01 0.880E-05 0.310E-03 -.653E-04
0.411E+02 -.852E+02 -.290E+02 -.461E+02 0.862E+02 0.334E+02 0.505E+01 -.105E+01 -.444E+01 -.674E-05 -.769E-03 -.894E-04
0.442E+02 -.125E+03 -.141E+01 -.513E+02 0.133E+03 -.134E+01 0.573E+01 -.674E+01 0.257E+01 0.190E-04 -.856E-03 0.115E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.855E+00 -.471E+01 0.367E-04 0.295E-03 -.896E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.858E+00 0.465E+01 0.123E-04 0.423E-03 0.574E-04
-.370E+02 -.116E+03 0.201E+02 0.426E+02 0.121E+03 -.201E+02 -.567E+01 -.567E+01 -.121E+00 0.701E-04 -.858E-03 0.372E-04
0.376E+02 -.828E+02 0.289E+02 -.427E+02 0.837E+02 -.332E+02 0.514E+01 -.972E+00 0.434E+01 0.123E-03 -.767E-03 0.186E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.826E+00 -.468E+01 0.685E-05 0.435E-03 0.362E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.864E+00 0.471E+01 0.112E-04 0.309E-03 -.697E-04
0.341E+02 -.845E+02 -.331E+02 -.391E+02 0.855E+02 0.375E+02 0.497E+01 -.941E+00 -.441E+01 -.333E-04 -.775E-03 -.111E-03
-.416E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.530E+01 0.863E+00 -.470E+01 0.715E-05 0.293E-03 -.329E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.834E+00 0.466E+01 0.104E-04 0.422E-03 0.558E-04
0.182E+02 -.128E+03 -.210E+02 -.185E+02 0.133E+03 0.211E+02 0.312E+00 -.541E+01 -.152E+00 -.580E-03 -.266E-02 0.884E-03
0.211E+02 -.467E+03 -.276E+02 -.220E+02 0.469E+03 0.282E+02 0.353E+00 -.306E+01 -.493E+00 -.102E-02 -.853E-02 0.192E-02
-.211E+03 -.748E+03 -.634E+02 0.252E+03 0.761E+03 0.572E+02 -.416E+02 -.132E+02 0.611E+01 0.929E-03 -.673E-02 0.160E-02
-.166E+02 -.755E+03 0.340E+03 0.208E+02 0.774E+03 -.382E+03 -.402E+01 -.187E+02 0.429E+02 -.149E-02 -.755E-02 -.129E-02
0.489E+02 -.778E+03 -.334E+03 -.595E+02 0.795E+03 0.377E+03 0.107E+02 -.169E+02 -.432E+02 0.215E-03 -.633E-02 0.943E-03
0.206E+03 -.737E+03 0.394E+02 -.245E+03 0.748E+03 -.310E+02 0.394E+02 -.113E+02 -.851E+01 -.737E-03 -.653E-02 0.557E-03
0.114E+03 -.813E+03 -.154E+03 -.117E+03 0.823E+03 0.158E+03 0.346E+01 -.105E+02 -.434E+01 -.565E-02 0.224E-02 0.854E-02
-.176E+03 -.766E+03 0.240E+03 0.181E+03 0.768E+03 -.247E+03 -.525E+01 -.452E-01 0.620E+01 0.474E-02 -.607E-02 -.564E-02
-----------------------------------------------------------------------------------------------
-.843E+02 0.961E+01 0.183E+02 0.568E-13 -.171E-11 0.171E-12 0.843E+02 -.955E+01 -.183E+02 -.358E-02 -.644E-01 0.845E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50054 7.77631 0.68273 0.000643 0.000250 -0.003296
6.50368 9.75377 4.81848 0.002993 -0.007816 0.002728
0.75226 7.77450 2.09236 0.000009 -0.002288 0.004068
0.75484 9.70297 3.44507 -0.003480 -0.002288 0.000405
6.55855 13.70603 4.72329 -0.002327 0.205479 0.173224
0.79134 13.60685 3.32980 0.005963 0.004658 -0.034732
6.50175 11.60683 0.71003 -0.002881 -0.019963 0.020162
6.47282 5.80463 4.79175 0.004069 0.008141 -0.003940
0.75932 11.60627 2.08990 0.003108 -0.006331 -0.000215
0.72502 5.78741 3.40269 0.001889 0.004095 0.003919
2.62880 16.66386 5.69877 -0.121365 0.020815 -0.395132
6.50152 7.79079 6.11621 0.005678 -0.000958 -0.000253
6.50704 9.71407 10.17628 -0.003145 0.002773 -0.000141
0.75368 7.80177 7.51856 0.005519 -0.009427 0.001701
0.76182 9.78016 8.80276 -0.003356 -0.035043 0.007852
6.51510 13.59564 10.29543 -0.177277 0.019136 0.029331
0.75399 13.65219 8.94098 0.089914 1.926527 -0.906860
6.51502 11.75178 6.09005 -0.015198 -0.003886 0.008531
6.47280 5.78555 10.21737 0.003595 0.003758 -0.009983
0.76165 11.76644 7.50287 -0.018980 -0.102366 -0.052928
0.72583 5.80848 8.83121 0.003606 0.003087 0.004387
2.66787 7.77588 0.68351 -0.000017 -0.001842 -0.003299
2.67440 9.74362 4.81307 -0.010503 -0.003093 0.003295
4.58461 7.77642 2.09080 -0.000695 -0.003941 0.004698
4.59104 9.70559 3.44289 -0.000271 -0.004239 0.009072
2.70925 13.65149 4.69760 0.030822 0.387296 0.217558
4.64186 13.63826 3.34810 0.006119 -0.016813 -0.084559
2.68487 11.60386 0.72053 0.002428 -0.009661 0.015661
2.64132 5.79976 4.79091 0.001617 0.006084 -0.006595
4.59992 11.62543 2.11302 0.008172 -0.042707 -0.030823
4.55711 5.78868 3.40147 0.003687 0.007395 0.007308
2.66804 7.78458 6.11589 0.004640 -0.002467 -0.002610
2.67719 9.71451 10.17966 0.002053 0.007759 0.003850
4.58478 7.79510 7.51525 0.004053 -0.001953 0.005702
4.59208 9.76798 8.80304 -0.001152 0.000922 -0.005395
2.67793 13.59084 10.30941 0.045921 0.038513 -0.029820
4.58354 13.67280 8.91386 -0.027022 0.141924 -0.026183
2.68088 11.73005 6.09782 0.004366 0.028076 0.016138
2.64084 5.78528 10.21831 0.004081 0.003800 -0.009175
4.59885 11.75176 7.50128 -0.002067 0.017037 0.011314
4.55660 5.80481 8.83124 0.003704 0.002622 0.005198
4.59637 16.71538 8.02426 0.237332 -0.094190 0.222849
2.70332 15.00445 5.65078 0.326378 0.335927 -0.193907
0.85850 14.92948 2.29315 -0.015177 -0.013339 0.006099
2.55746 4.50258 5.86533 -0.000063 -0.003469 0.005742
0.64028 4.47957 2.34107 -0.002813 -0.006917 -0.008921
2.76969 14.91279 0.50074 -0.007103 -0.039327 0.016049
0.90021 15.16430 8.14901 1.408363 -2.687731 1.148934
2.55662 4.47982 0.44538 -0.003378 -0.004460 0.005265
0.64240 4.52121 7.74492 -0.003355 -0.006462 -0.006280
6.52171 15.05928 5.68058 0.005786 -0.126559 -0.129971
4.71206 14.92888 2.27296 -0.049518 -0.016043 0.062322
6.38848 4.50973 5.86866 -0.000941 -0.004190 0.006295
4.47399 4.48095 2.33954 -0.002701 -0.001861 -0.006007
6.60639 14.92638 0.47795 0.010852 -0.021159 0.027162
4.54389 15.06642 8.04893 -0.007452 0.059877 -0.027475
6.38953 4.48044 0.44483 -0.003083 -0.003719 0.006574
4.47282 4.51639 7.74666 -0.002459 -0.008776 -0.006902
0.09323 15.03114 1.64139 0.001232 0.003971 -0.000202
7.14880 4.42564 6.52093 0.003453 -0.006649 -0.000484
1.39871 4.38961 1.68926 0.003553 -0.006148 -0.001228
2.00621 15.03079 1.15335 0.014098 0.013632 -0.019800
0.28621 15.83570 7.89339 -1.372443 0.887684 -0.169571
7.14716 4.39234 1.09809 0.004811 -0.007523 -0.000492
1.40375 4.43175 7.09479 0.004495 -0.008458 -0.002271
7.23568 15.73423 5.67410 -0.035882 -0.028989 -0.068459
3.93320 15.03625 1.63491 0.022772 0.004485 0.034281
3.31672 4.41802 6.51836 0.005670 -0.006212 -0.000391
5.23179 4.39160 1.68671 0.003232 -0.005334 0.001233
5.84293 15.03038 1.13690 0.011406 0.021173 -0.026590
3.31528 4.39074 1.09708 0.004001 -0.006015 0.001642
5.23376 4.43031 7.09543 0.004634 -0.009098 -0.001216
3.48054 18.47436 6.94662 0.001041 -0.857557 0.030794
3.55139 17.38440 6.90565 -0.492750 -0.787762 0.083079
6.15728 17.07832 7.81900 -0.154447 -0.054793 0.001466
2.77757 17.23353 4.18997 0.224324 -0.409239 0.702917
4.26062 17.23838 9.49461 0.066551 -0.014337 0.131434
1.06398 16.92238 5.98115 -0.598818 0.127158 -0.034045
3.29294 20.03743 7.18854 0.474286 -0.305079 -0.622628
4.35828 19.28820 5.78553 0.055205 1.534423 -0.117461
-----------------------------------------------------------------------------------
total drift: -0.014454 -0.008181 0.019483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.5809729487 eV
energy without entropy= -443.5465047669 energy(sigma->0) = -443.56948355
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.921 0.163 1.789
6 0.710 0.928 0.152 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.626 0.933 0.460 2.019
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 0.711 0.927 0.154 1.792
17 0.704 0.894 0.145 1.743
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.773
20 0.726 0.920 0.056 1.702
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.704 0.915 0.166 1.785
27 0.710 0.923 0.152 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.937 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.711 0.924 0.153 1.789
37 0.703 0.913 0.171 1.787
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.149 1.771
42 0.628 0.952 0.481 2.061
43 1.237 2.958 0.005 4.200
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.237 2.950 0.009 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.940 0.010 4.193
52 1.247 2.936 0.009 4.191
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.235 2.971 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.156 0.007 0.001 0.163
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.127 0.004 0.000 0.131
74 0.966 2.247 0.008 3.221
75 1.472 3.752 0.005 5.229
76 1.475 3.739 0.005 5.219
77 1.474 3.752 0.006 5.231
78 1.471 3.763 0.005 5.239
79 1.498 3.567 0.001 5.066
80 1.500 3.569 0.001 5.070
--------------------------------------------------
tot 61.81 110.31 4.97 177.09
total amount of memory used by VASP MPI-rank0 810243. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9228. 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): 865.022
User time (sec): 862.706
System time (sec): 2.316
Elapsed time (sec): 865.299
Maximum memory used (kb): 1593656.
Average memory used (kb): N/A
Minor page faults: 184909
Major page faults: 0
Voluntary context switches: 10782