./iterations/neb0_image06_iter5_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 08:55:52
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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 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 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.656 0.521- 76 1.58 43 1.64 78 1.65 74 1.71 80 2.15
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.102 0.542 0.822- 48 1.54 16 2.37 36 2.38 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.539 0.434- 43 1.66 6 2.36 27 2.36 38 2.37
27 0.606 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.38
28 0.352 0.459 0.068- 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 0.601 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.600 0.541 0.821- 56 1.65 36 2.37 40 2.38 16 2.39
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.661 0.742- 75 1.59 77 1.59 56 1.63 74 1.71
43 0.335 0.591 0.527- 11 1.64 26 1.66
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.113 0.599 0.771- 63 1.02 17 1.54
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.593 0.532- 66 0.98 5 1.65
52 0.617 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.596 0.742- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.071 0.628 0.714- 48 1.02
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.530- 51 0.98
67 0.514 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.447 0.744 0.645- 79 1.19
74 0.461 0.687 0.634- 11 1.71 42 1.71
75 0.796 0.678 0.722- 42 1.59
76 0.318 0.682 0.390- 11 1.58
77 0.548 0.681 0.876- 42 1.59
78 0.143 0.666 0.569- 11 1.65
79 0.432 0.790 0.664- 73 1.19
80 0.557 0.710 0.496- 11 2.15
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)
0.848920600 0.307562670 0.062719080
0.849491370 0.385263390 0.444369670
0.098807920 0.307361440 0.192622530
0.099134810 0.383378500 0.317780940
0.858076570 0.542110110 0.437658530
0.103071540 0.537471880 0.306031600
0.847602560 0.458773490 0.066210970
0.845285080 0.229667570 0.442128350
0.099184070 0.458473430 0.192278380
0.095131150 0.228931140 0.313884750
0.344947110 0.655625570 0.521141360
0.849337290 0.307996640 0.564809310
0.849329720 0.384191090 0.938918610
0.099073340 0.308902220 0.694239300
0.100113130 0.387338080 0.812799720
0.851856610 0.537278600 0.949954170
0.101906210 0.541783640 0.821673870
0.850937720 0.464263560 0.561129920
0.845272770 0.228909010 0.942576570
0.100468390 0.465694220 0.691207560
0.095399040 0.229980410 0.814999050
0.348905760 0.307572520 0.062838270
0.349695670 0.384689600 0.443719410
0.598990650 0.307698370 0.192559950
0.599941290 0.383800750 0.317785040
0.351402550 0.539187020 0.434346100
0.605923290 0.541018400 0.311834740
0.352445120 0.458562750 0.067891540
0.345063910 0.229367680 0.442031610
0.601249880 0.460543810 0.197844870
0.595205800 0.229232590 0.313955510
0.348593170 0.307624000 0.564675190
0.350491290 0.384276500 0.939398880
0.598880240 0.308302210 0.693388700
0.599850520 0.386326540 0.812140000
0.351865080 0.536924400 0.952089830
0.599578360 0.540526290 0.821009070
0.350639010 0.463121250 0.561655180
0.345351910 0.228924830 0.942721440
0.600841190 0.464555610 0.691101510
0.595257660 0.229665580 0.814843660
0.598998370 0.660737340 0.742268920
0.334661450 0.591000100 0.526876920
0.112652790 0.589656950 0.209935200
0.334258610 0.177934220 0.540726200
0.084044990 0.177215990 0.215991290
0.362543660 0.589339350 0.046576520
0.113278240 0.598529830 0.771262400
0.334241840 0.177387110 0.041067020
0.084445250 0.179299800 0.714253890
0.862593760 0.592907100 0.532242270
0.616664510 0.590362010 0.208530870
0.834091970 0.178349350 0.541133070
0.584417090 0.177569830 0.215891440
0.861991950 0.589918920 0.043989750
0.593751600 0.596379810 0.742425340
0.834326070 0.177380780 0.040950920
0.584202110 0.178828080 0.714553950
0.012622100 0.593951140 0.149997420
0.933290730 0.175072770 0.601330340
0.183015710 0.173682760 0.155836620
0.262595810 0.593829800 0.106754840
0.071444490 0.627737940 0.713781270
0.933246150 0.173845110 0.101178630
0.183869860 0.175614230 0.654350260
0.948997200 0.621329970 0.530345430
0.514335650 0.594730960 0.150538720
0.433277000 0.174614350 0.601018660
0.683366560 0.174003270 0.155711060
0.762902170 0.593864850 0.105322630
0.433264610 0.173888830 0.101206200
0.683513560 0.175379720 0.654471280
0.446601530 0.744216350 0.645277520
0.460516560 0.686714050 0.634368650
0.796012670 0.677674720 0.721506880
0.318118930 0.681629280 0.390436970
0.547732010 0.680516990 0.876457800
0.143268260 0.665636660 0.568821120
0.432405040 0.790355700 0.663555200
0.556962460 0.710470920 0.496343120
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)
0.84892060 0.30756267 0.06271908
0.84949137 0.38526339 0.44436967
0.09880792 0.30736144 0.19262253
0.09913481 0.38337850 0.31778094
0.85807657 0.54211011 0.43765853
0.10307154 0.53747188 0.30603160
0.84760256 0.45877349 0.06621097
0.84528508 0.22966757 0.44212835
0.09918407 0.45847343 0.19227838
0.09513115 0.22893114 0.31388475
0.34494711 0.65562557 0.52114136
0.84933729 0.30799664 0.56480931
0.84932972 0.38419109 0.93891861
0.09907334 0.30890222 0.69423930
0.10011313 0.38733808 0.81279972
0.85185661 0.53727860 0.94995417
0.10190621 0.54178364 0.82167387
0.85093772 0.46426356 0.56112992
0.84527277 0.22890901 0.94257657
0.10046839 0.46569422 0.69120756
0.09539904 0.22998041 0.81499905
0.34890576 0.30757252 0.06283827
0.34969567 0.38468960 0.44371941
0.59899065 0.30769837 0.19255995
0.59994129 0.38380075 0.31778504
0.35140255 0.53918702 0.43434610
0.60592329 0.54101840 0.31183474
0.35244512 0.45856275 0.06789154
0.34506391 0.22936768 0.44203161
0.60124988 0.46054381 0.19784487
0.59520580 0.22923259 0.31395551
0.34859317 0.30762400 0.56467519
0.35049129 0.38427650 0.93939888
0.59888024 0.30830221 0.69338870
0.59985052 0.38632654 0.81214000
0.35186508 0.53692440 0.95208983
0.59957836 0.54052629 0.82100907
0.35063901 0.46312125 0.56165518
0.34535191 0.22892483 0.94272144
0.60084119 0.46455561 0.69110151
0.59525766 0.22966558 0.81484366
0.59899837 0.66073734 0.74226892
0.33466145 0.59100010 0.52687692
0.11265279 0.58965695 0.20993520
0.33425861 0.17793422 0.54072620
0.08404499 0.17721599 0.21599129
0.36254366 0.58933935 0.04657652
0.11327824 0.59852983 0.77126240
0.33424184 0.17738711 0.04106702
0.08444525 0.17929980 0.71425389
0.86259376 0.59290710 0.53224227
0.61666451 0.59036201 0.20853087
0.83409197 0.17834935 0.54113307
0.58441709 0.17756983 0.21589144
0.86199195 0.58991892 0.04398975
0.59375160 0.59637981 0.74242534
0.83432607 0.17738078 0.04095092
0.58420211 0.17882808 0.71455395
0.01262210 0.59395114 0.14999742
0.93329073 0.17507277 0.60133034
0.18301571 0.17368276 0.15583662
0.26259581 0.59382980 0.10675484
0.07144449 0.62773794 0.71378127
0.93324615 0.17384511 0.10117863
0.18386986 0.17561423 0.65435026
0.94899720 0.62132997 0.53034543
0.51433565 0.59473096 0.15053872
0.43327700 0.17461435 0.60101866
0.68336656 0.17400327 0.15571106
0.76290217 0.59386485 0.10532263
0.43326461 0.17388883 0.10120620
0.68351356 0.17537972 0.65447128
0.44660153 0.74421635 0.64527752
0.46051656 0.68671405 0.63436865
0.79601267 0.67767472 0.72150688
0.31811893 0.68162928 0.39043697
0.54773201 0.68051699 0.87645780
0.14326826 0.66563666 0.56882112
0.43240504 0.79035570 0.66355520
0.55696246 0.71047092 0.49634312
position of ions in cartesian coordinates (Angst):
6.50536345 7.78939369 0.67970298
6.50973732 9.75725767 4.81574965
0.75717497 7.78429730 2.08750044
0.75967996 9.70952057 3.44387467
6.57552656 13.72958907 4.74301928
0.78984752 13.61212033 3.31654402
6.49526318 11.61898916 0.71754550
6.47750410 5.81660681 4.79145988
0.76005745 11.61138978 2.08377080
0.72899952 5.79795584 3.40165065
2.64336420 16.60450431 5.64774442
6.50855659 7.80038450 6.12098534
6.50849858 9.73010038 10.17530510
0.75920891 7.82331940 7.52365180
0.76717693 9.80980168 8.80852189
6.52786239 13.60722528 10.29490033
0.78091748 13.72132082 8.90469336
6.52082084 11.75803177 6.08111084
6.47740976 5.79739537 10.21494736
0.76989932 11.79426495 7.49079604
0.73105238 5.82452986 8.83235660
2.67369973 7.78964316 0.68099467
2.67975289 9.74272575 4.80870261
4.59012525 7.79283046 2.08682224
4.59741010 9.72021455 3.44391910
2.69283288 13.65555831 4.70712162
4.64325076 13.70194020 3.37943415
2.70082220 11.61365192 0.73575827
2.64425925 5.80901174 4.79041149
4.60743796 11.66382464 2.14409630
4.56112157 5.80559042 3.40241749
2.67130432 7.79094695 6.11953185
2.68584980 9.73226349 10.18050991
4.58927917 7.80812343 7.51443362
4.59671452 9.78418322 8.80137234
2.69637729 13.59825474 10.31804503
4.59462893 13.68947693 8.89748875
2.68698180 11.72910140 6.08680322
2.64646622 5.79779603 10.21651735
4.60430612 11.76542829 7.48964675
4.56151897 5.81655641 8.83067260
4.59018441 16.73396602 8.04416128
2.56454416 14.96778673 5.70990217
0.86326960 14.93376985 2.27512235
2.56145715 4.50639764 5.85999042
0.64404516 4.48820761 2.34075377
2.77820832 14.92572625 0.50476186
0.86806248 15.15848618 8.35837116
2.56132864 4.49254143 0.44505397
0.64711240 4.54098259 7.74055511
6.61014224 15.01608380 5.76804786
4.72556181 14.95162634 2.25990326
6.39173018 4.51691131 5.86439977
4.47844660 4.49716903 2.33967167
6.60553051 14.94040455 0.47672836
4.54997789 15.10403434 8.04585644
6.39352411 4.49238111 0.44379577
4.47679919 4.52903572 7.74380694
0.09672441 15.04252536 1.62556104
7.15190019 4.43392799 6.51677324
1.40246769 4.39872432 1.68884197
2.01229795 15.03945228 1.15692996
0.54748627 15.89821662 7.73543321
7.15155857 4.40283602 1.09649912
1.40901312 4.44764111 7.09136390
7.27226044 15.73592709 5.74749131
3.94140552 15.06227524 1.63142725
3.32024498 4.42231795 6.51339548
5.23670629 4.40684162 1.68748124
5.84619562 15.04033996 1.14140873
3.32015003 4.40394329 1.09679790
5.23783276 4.44170186 7.09267542
3.42235218 18.84817212 6.99304026
3.52898445 17.39185737 6.87481800
6.09992469 17.16292549 7.81915765
2.43777717 17.26307947 4.23126696
4.19732517 17.23490939 9.49840106
1.09787900 16.85804718 6.16446237
3.31356306 20.01670653 7.19112023
4.26805903 17.99352861 5.37899944
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2352
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2104854E+04 (-0.1160149E+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 = 23392.30588396
-Hartree energ DENC = -37569.45353728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25732336
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00563313
eigenvalues EBANDS = -528.34850701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.85414904 eV
energy without entropy = 2104.84851591 energy(sigma->0) = 2104.85227133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2242298E+04 (-0.2152103E+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 = 23392.30588396
-Hartree energ DENC = -37569.45353728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25732336
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00641032
eigenvalues EBANDS = -2770.64772322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.44428998 eV
energy without entropy = -137.45070030 energy(sigma->0) = -137.44642676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3247540E+03 (-0.3196296E+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 = 23392.30588396
-Hartree energ DENC = -37569.45353728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25732336
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02287194
eigenvalues EBANDS = -3095.37239748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.19824650 eV
energy without entropy = -462.17537456 energy(sigma->0) = -462.19062252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1306640E+02 (-0.1301799E+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 = 23392.30588396
-Hartree energ DENC = -37569.45353728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25732336
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02299544
eigenvalues EBANDS = -3108.43867054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.26464306 eV
energy without entropy = -475.24164763 energy(sigma->0) = -475.25697792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4551383E+00 (-0.4548961E+00)
number of electron 325.9999751 magnetization
augmentation part 12.2615518 magnetization
Broyden mixing:
rms(total) = 0.43252E+01 rms(broyden)= 0.43220E+01
rms(prec ) = 0.45179E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -37569.45353728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25732336
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02297269
eigenvalues EBANDS = -3108.89383156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.71978133 eV
energy without entropy = -475.69680864 energy(sigma->0) = -475.71212376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2840513E+02 (-0.1487595E+02)
number of electron 325.9999806 magnetization
augmentation part 9.2997958 magnetization
Broyden mixing:
rms(total) = 0.27811E+01 rms(broyden)= 0.27782E+01
rms(prec ) = 0.28381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -37972.99466126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.91032844
PAW double counting = 19986.86300488 -19318.17422468
entropy T*S EENTRO = 0.00820207
eigenvalues EBANDS = -2697.11505636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.31464875 eV
energy without entropy = -447.32285082 energy(sigma->0) = -447.31738277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2927338E+01 (-0.2690620E+01)
number of electron 325.9999806 magnetization
augmentation part 8.8312808 magnetization
Broyden mixing:
rms(total) = 0.13324E+01 rms(broyden)= 0.13319E+01
rms(prec ) = 0.13754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38007.80302298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21173276
PAW double counting = 26883.64947924 -26214.51990307
entropy T*S EENTRO = 0.01455474
eigenvalues EBANDS = -2663.12790923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38731037 eV
energy without entropy = -444.40186511 energy(sigma->0) = -444.39216195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.9924501E+00 (-0.2507097E+01)
number of electron 325.9999781 magnetization
augmentation part 9.4549928 magnetization
Broyden mixing:
rms(total) = 0.11270E+01 rms(broyden)= 0.11222E+01
rms(prec ) = 0.12526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
1.5101 0.7201 0.7201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38016.75593318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.78446750
PAW double counting = 30642.77852264 -29973.20141475
entropy T*S EENTRO = -0.01503702
eigenvalues EBANDS = -2657.15812383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37976048 eV
energy without entropy = -445.36472346 energy(sigma->0) = -445.37474814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1102712E+01 (-0.5551405E+00)
number of electron 325.9999810 magnetization
augmentation part 9.0868086 magnetization
Broyden mixing:
rms(total) = 0.70454E+00 rms(broyden)= 0.69659E+00
rms(prec ) = 0.74196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9989
1.9578 0.7848 0.7848 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38039.08298680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43573295
PAW double counting = 32596.66787749 -31927.38783216
entropy T*S EENTRO = 0.00381770
eigenvalues EBANDS = -2636.10141597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27704861 eV
energy without entropy = -444.28086631 energy(sigma->0) = -444.27832118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5811961E+00 (-0.1613150E+00)
number of electron 325.9999804 magnetization
augmentation part 9.1127088 magnetization
Broyden mixing:
rms(total) = 0.37760E+00 rms(broyden)= 0.37725E+00
rms(prec ) = 0.41924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.3331 0.9770 0.9770 0.4993 0.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38057.40184753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22350764
PAW double counting = 34461.77082367 -33792.40331917
entropy T*S EENTRO = 0.00547644
eigenvalues EBANDS = -2619.07825174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69585253 eV
energy without entropy = -443.70132896 energy(sigma->0) = -443.69767801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1184576E+00 (-0.3967645E-01)
number of electron 325.9999803 magnetization
augmentation part 9.1427375 magnetization
Broyden mixing:
rms(total) = 0.16963E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.18487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.3507 1.4031 0.9193 0.9193 0.5144 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38071.25900394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51407752
PAW double counting = 35253.98529001 -34584.66459317
entropy T*S EENTRO = -0.02502560
eigenvalues EBANDS = -2606.31589793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57739496 eV
energy without entropy = -443.55236935 energy(sigma->0) = -443.56905309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2717121E-01 (-0.3901111E-01)
number of electron 325.9999797 magnetization
augmentation part 9.2458288 magnetization
Broyden mixing:
rms(total) = 0.18676E+00 rms(broyden)= 0.18428E+00
rms(prec ) = 0.21090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
2.2371 1.9016 0.9455 0.9455 0.5293 0.5293 0.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38071.70857681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63756597
PAW double counting = 35155.20085891 -34485.73909587
entropy T*S EENTRO = -0.05293137
eigenvalues EBANDS = -2606.13014516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60456617 eV
energy without entropy = -443.55163480 energy(sigma->0) = -443.58692238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1660767E-01 (-0.1092031E-01)
number of electron 325.9999800 magnetization
augmentation part 9.1775775 magnetization
Broyden mixing:
rms(total) = 0.45951E-01 rms(broyden)= 0.44363E-01
rms(prec ) = 0.49017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
2.3560 2.1721 0.9175 0.9175 0.5358 0.5358 0.7490 0.5521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38071.53071099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75570129
PAW double counting = 35118.85926378 -34449.39383679
entropy T*S EENTRO = -0.03042344
eigenvalues EBANDS = -2606.43571051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58795850 eV
energy without entropy = -443.55753505 energy(sigma->0) = -443.57781735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5485707E-02 (-0.1771023E-02)
number of electron 325.9999799 magnetization
augmentation part 9.1902006 magnetization
Broyden mixing:
rms(total) = 0.38179E-01 rms(broyden)= 0.38106E-01
rms(prec ) = 0.44065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
2.5528 2.4416 0.9357 0.9357 0.9004 0.9004 0.5269 0.5269 0.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38071.91244714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81949923
PAW double counting = 35094.48770645 -34424.99995221
entropy T*S EENTRO = -0.03824078
eigenvalues EBANDS = -2606.13776791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59344420 eV
energy without entropy = -443.55520342 energy(sigma->0) = -443.58069727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1586635E-02 (-0.7965535E-03)
number of electron 325.9999800 magnetization
augmentation part 9.1795872 magnetization
Broyden mixing:
rms(total) = 0.17406E-01 rms(broyden)= 0.16997E-01
rms(prec ) = 0.21154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.4895 2.4895 1.1733 0.9562 0.9562 0.7990 0.7990 0.5277 0.5277 0.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38071.35904976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86781985
PAW double counting = 35059.76904237 -34390.26537232
entropy T*S EENTRO = -0.03302468
eigenvalues EBANDS = -2606.76220445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59503084 eV
energy without entropy = -443.56200616 energy(sigma->0) = -443.58402261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1748469E-02 (-0.1363697E-03)
number of electron 325.9999800 magnetization
augmentation part 9.1802953 magnetization
Broyden mixing:
rms(total) = 0.13407E-01 rms(broyden)= 0.13396E-01
rms(prec ) = 0.16661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.6987 2.5697 1.2110 1.2110 1.0177 1.0177 0.7953 0.7953 0.5260 0.5260
0.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38071.18075776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88573242
PAW double counting = 35047.22168064 -34377.72309281
entropy T*S EENTRO = -0.03352759
eigenvalues EBANDS = -2606.95457236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59677931 eV
energy without entropy = -443.56325172 energy(sigma->0) = -443.58560344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2923315E-02 (-0.2253794E-03)
number of electron 325.9999800 magnetization
augmentation part 9.1889897 magnetization
Broyden mixing:
rms(total) = 0.15032E-01 rms(broyden)= 0.14874E-01
rms(prec ) = 0.18010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
2.8367 2.2520 2.0794 0.5259 0.5259 0.9752 0.9752 0.9568 0.9568 0.8296
0.8296 0.4715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38070.44050890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89812171
PAW double counting = 35023.58914862 -34354.08542166
entropy T*S EENTRO = -0.03627653
eigenvalues EBANDS = -2607.71252402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59970262 eV
energy without entropy = -443.56342609 energy(sigma->0) = -443.58761044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1535720E-02 (-0.7212468E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1836186 magnetization
Broyden mixing:
rms(total) = 0.44660E-02 rms(broyden)= 0.42985E-02
rms(prec ) = 0.61785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
3.2127 2.3726 2.3726 1.0550 1.0550 0.5257 0.5257 1.0147 1.0147 0.9565
0.7983 0.7983 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38069.98492875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91111997
PAW double counting = 35032.30590395 -34362.80873247
entropy T*S EENTRO = -0.03417562
eigenvalues EBANDS = -2608.17818358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60123834 eV
energy without entropy = -443.56706272 energy(sigma->0) = -443.58984647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2602625E-02 (-0.8503711E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1885812 magnetization
Broyden mixing:
rms(total) = 0.11802E-01 rms(broyden)= 0.11754E-01
rms(prec ) = 0.13782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
3.9889 2.4211 2.4211 1.2115 1.1745 1.1745 0.9930 0.9930 0.5257 0.5257
0.8324 0.8324 0.4725 0.7219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38069.20706753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90824855
PAW double counting = 35027.53701640 -34358.03999874
entropy T*S EENTRO = -0.03596855
eigenvalues EBANDS = -2608.95382927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60384097 eV
energy without entropy = -443.56787242 energy(sigma->0) = -443.59185145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1290488E-02 (-0.5909371E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1852255 magnetization
Broyden mixing:
rms(total) = 0.24914E-02 rms(broyden)= 0.23016E-02
rms(prec ) = 0.26701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
4.3402 2.3793 2.3793 1.9311 1.0165 1.0165 1.0635 1.0635 0.5258 0.5258
0.8430 0.8430 0.7731 0.4728 0.5977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38068.56239321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90725024
PAW double counting = 35032.39226809 -34362.89646329
entropy T*S EENTRO = -0.03440303
eigenvalues EBANDS = -2609.59914843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60513145 eV
energy without entropy = -443.57072843 energy(sigma->0) = -443.59366378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5800514E-03 (-0.1893617E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1832215 magnetization
Broyden mixing:
rms(total) = 0.65437E-02 rms(broyden)= 0.65064E-02
rms(prec ) = 0.74550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
5.3628 2.5050 2.3263 2.3263 1.1435 1.1435 1.0629 1.0629 0.5257 0.5257
0.8463 0.8463 0.4725 0.7588 0.7588 0.7477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38068.26813748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90810766
PAW double counting = 35039.28253137 -34369.78687499
entropy T*S EENTRO = -0.03368586
eigenvalues EBANDS = -2609.89541038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60571151 eV
energy without entropy = -443.57202565 energy(sigma->0) = -443.59448289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2516989E-03 (-0.1193647E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1837563 magnetization
Broyden mixing:
rms(total) = 0.30425E-02 rms(broyden)= 0.30380E-02
rms(prec ) = 0.34662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
6.5442 2.7168 2.2708 2.2708 1.0688 1.0688 1.0926 0.9017 0.9017 0.9745
0.9745 0.5257 0.5257 0.7903 0.7903 0.4726 0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38068.06112878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90589180
PAW double counting = 35040.26649846 -34370.77015573
entropy T*S EENTRO = -0.03407002
eigenvalues EBANDS = -2610.10075710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60596320 eV
energy without entropy = -443.57189319 energy(sigma->0) = -443.59460653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1011517E-03 (-0.2314844E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1842534 magnetization
Broyden mixing:
rms(total) = 0.15930E-02 rms(broyden)= 0.15869E-02
rms(prec ) = 0.18370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
6.9049 2.8320 2.3986 2.1845 1.1346 1.1346 1.0787 1.0787 0.5257 0.5257
0.9395 0.9395 0.9906 0.8927 0.8056 0.8056 0.4726 0.6596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38067.94528708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90390871
PAW double counting = 35039.83393386 -34370.33743688
entropy T*S EENTRO = -0.03424149
eigenvalues EBANDS = -2610.21469964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60606436 eV
energy without entropy = -443.57182287 energy(sigma->0) = -443.59465053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.7893183E-04 (-0.2751565E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1850439 magnetization
Broyden mixing:
rms(total) = 0.68812E-03 rms(broyden)= 0.65807E-03
rms(prec ) = 0.75859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
7.0455 3.0207 2.4521 1.7609 1.7609 0.9783 0.9783 1.1652 1.1652 1.0224
1.0224 0.5257 0.5257 0.8625 0.8625 0.4726 0.7690 0.7690 0.6600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38067.84760162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90179317
PAW double counting = 35039.12532411 -34369.62857690
entropy T*S EENTRO = -0.03449634
eigenvalues EBANDS = -2610.31034388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60614329 eV
energy without entropy = -443.57164695 energy(sigma->0) = -443.59464451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.5243349E-04 (-0.5245497E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1849258 magnetization
Broyden mixing:
rms(total) = 0.39210E-03 rms(broyden)= 0.39168E-03
rms(prec ) = 0.44613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
7.3530 3.0976 2.4891 2.2083 2.2083 1.0466 1.0466 1.0987 1.0987 1.0524
1.0524 0.5257 0.5257 0.8718 0.8718 0.4726 0.8636 0.7746 0.7746 0.6593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38067.77504549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90142120
PAW double counting = 35039.35498513 -34369.85839989
entropy T*S EENTRO = -0.03441827
eigenvalues EBANDS = -2610.38249657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60619572 eV
energy without entropy = -443.57177745 energy(sigma->0) = -443.59472296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3372518E-04 (-0.5210700E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1850846 magnetization
Broyden mixing:
rms(total) = 0.56598E-03 rms(broyden)= 0.56330E-03
rms(prec ) = 0.63968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
7.4278 3.4529 2.5964 2.0727 2.0727 0.9925 0.9925 1.1449 1.1449 0.5257
0.5257 0.9834 0.9834 1.0213 1.0213 0.4726 0.8963 0.8963 0.7849 0.7849
0.6668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38067.71509080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90119979
PAW double counting = 35039.03280894 -34369.53617623
entropy T*S EENTRO = -0.03448672
eigenvalues EBANDS = -2610.44224259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60622945 eV
energy without entropy = -443.57174272 energy(sigma->0) = -443.59473387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1486671E-04 (-0.1955607E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1848931 magnetization
Broyden mixing:
rms(total) = 0.24737E-03 rms(broyden)= 0.24315E-03
rms(prec ) = 0.27786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
7.6355 3.6021 2.6835 2.2181 1.9687 1.9687 1.0280 1.0280 1.1440 1.1440
0.5257 0.5257 0.9590 0.9590 0.9785 0.9785 0.4726 0.8861 0.8861 0.8022
0.8022 0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38067.67344955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90106989
PAW double counting = 35039.43616803 -34369.93963057
entropy T*S EENTRO = -0.03440927
eigenvalues EBANDS = -2610.48375101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60624431 eV
energy without entropy = -443.57183504 energy(sigma->0) = -443.59477456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1139503E-04 (-0.2061610E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1848748 magnetization
Broyden mixing:
rms(total) = 0.21681E-03 rms(broyden)= 0.21663E-03
rms(prec ) = 0.24183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
7.6849 3.6576 2.8362 2.3929 1.7923 1.7923 1.0283 1.0283 1.2123 1.2123
1.0220 1.0220 0.9563 0.9563 0.5257 0.5257 0.4726 0.8283 0.8283 0.7971
0.6665 0.7218 0.7218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38067.63263852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90098686
PAW double counting = 35039.30151701 -34369.80517671
entropy T*S EENTRO = -0.03441883
eigenvalues EBANDS = -2610.52428367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60625571 eV
energy without entropy = -443.57183687 energy(sigma->0) = -443.59478276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2591220E-05 (-0.6467714E-07)
number of electron 325.9999800 magnetization
augmentation part 9.1848748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.30588396
-Hartree energ DENC = -38067.62072583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90089548
PAW double counting = 35039.01001425 -34369.51356706
entropy T*S EENTRO = -0.03442936
eigenvalues EBANDS = -2610.53620394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60625830 eV
energy without entropy = -443.57182894 energy(sigma->0) = -443.59478185
--------------------------------------------------------------------------------------------------------
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 -89.6890 2 -89.7302 3 -89.6869 4 -89.7108 5 -89.9204
6 -89.8809 7 -89.5768 8 -90.0289 9 -89.5915 10 -90.0221
11 -91.1186 12 -89.6597 13 -89.7214 14 -89.6795 15 -89.7871
16 -89.8385 17 -89.8605 18 -89.7053 19 -90.0158 20 -89.7073
21 -90.0271 22 -89.6859 23 -89.7456 24 -89.6882 25 -89.6934
26 -90.0770 27 -89.9631 28 -89.5676 29 -90.0331 30 -89.6114
31 -90.0255 32 -89.6650 33 -89.7211 34 -89.6719 35 -89.7697
36 -89.8387 37 -90.0997 38 -89.7473 39 -90.0151 40 -89.7650
41 -90.0292 42 -90.9574 43 -77.0492 44 -76.7325 45 -76.8192
46 -76.8188 47 -76.6452 48 -76.7455 49 -76.8183 50 -76.8201
51 -76.5760 52 -76.7968 53 -76.8127 54 -76.8188 55 -76.6594
56 -76.8810 57 -76.8198 58 -76.8154 59 -39.9200 60 -40.1244
61 -40.1542 62 -39.8237 63 -40.2524 64 -40.1508 65 -40.1254
66 -40.4752 67 -39.9306 68 -40.1349 69 -40.1512 70 -39.8211
71 -40.1521 72 -40.1211 73 -36.5807 74 -70.0896 75 -81.1425
76 -80.8017 77 -80.9780 78 -80.9499 79 -77.1294 80 -80.1425
E-fermi : -0.6375 XC(G=0): -5.5300 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5581 2.00000
2 -25.4736 2.00000
3 -24.9967 2.00000
4 -24.7738 2.00000
5 -23.5039 2.00000
6 -21.5563 2.00000
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21 -20.5262 2.00000
22 -20.3514 2.00000
23 -16.5663 2.00000
24 -12.2311 2.00000
25 -11.5818 2.00000
26 -11.2700 2.00000
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29 -10.8893 2.00000
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31 -10.6112 2.00000
32 -10.5738 2.00000
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34 -10.2324 2.00000
35 -10.2096 2.00000
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129 -3.5443 2.00000
130 -3.4648 2.00000
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133 -3.3625 2.00000
134 -3.3348 2.00000
135 -3.3295 2.00000
136 -3.0583 2.00000
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138 -2.5474 2.00000
139 -2.5296 2.00000
140 -2.5219 2.00000
141 -2.4061 2.00000
142 -2.3065 2.00000
143 -2.2225 2.00000
144 -2.2121 2.00000
145 -2.1955 2.00000
146 -2.1555 2.00000
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148 -2.1045 2.00000
149 -2.0853 2.00000
150 -2.0544 2.00000
151 -1.9929 2.00000
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155 -1.7502 2.00000
156 -1.6238 2.00000
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158 -1.3790 2.00000
159 -1.3200 2.00002
160 -1.2869 2.00004
161 -1.0671 2.00964
162 -0.7962 1.97666
163 -0.5787 0.52484
164 -0.4953 0.07243
165 0.4427 -0.00000
166 0.7615 -0.00000
167 0.7696 -0.00000
168 0.8272 -0.00000
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170 0.8341 -0.00000
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173 1.0880 -0.00000
174 1.1196 -0.00000
175 1.1684 -0.00000
176 1.3191 -0.00000
177 1.3532 -0.00000
178 1.5100 -0.00000
179 1.6331 -0.00000
180 1.7564 -0.00000
181 1.8113 -0.00000
182 1.8231 -0.00000
183 2.1857 -0.00000
184 2.1958 -0.00000
185 2.2701 -0.00000
186 2.3066 -0.00000
187 2.3565 -0.00000
188 2.4080 -0.00000
189 2.5273 -0.00000
190 2.5570 -0.00000
191 2.5872 -0.00000
192 2.6101 -0.00000
193 2.6315 -0.00000
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196 2.9301 -0.00000
197 2.9452 -0.00000
198 3.0027 -0.00000
199 3.1176 -0.00000
200 3.2374 -0.00000
201 3.2776 -0.00000
202 3.3017 -0.00000
203 3.3233 -0.00000
204 3.3456 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.5542 2.00000
2 -25.4763 2.00000
3 -24.9966 2.00000
4 -24.7726 2.00000
5 -23.5034 2.00000
6 -21.3993 2.00000
7 -21.3977 2.00000
8 -21.3927 2.00000
9 -21.3659 2.00000
10 -21.3645 2.00000
11 -21.3468 2.00000
12 -21.1108 2.00000
13 -20.9925 2.00000
14 -20.9194 2.00000
15 -20.8480 2.00000
16 -20.7071 2.00000
17 -20.7048 2.00000
18 -20.6680 2.00000
19 -20.6648 2.00000
20 -20.6624 2.00000
21 -20.5269 2.00000
22 -20.5056 2.00000
23 -16.5656 2.00000
24 -11.7111 2.00000
25 -11.6977 2.00000
26 -11.1460 2.00000
27 -11.1109 2.00000
28 -11.0285 2.00000
29 -10.8583 2.00000
30 -10.7155 2.00000
31 -10.7051 2.00000
32 -10.7013 2.00000
33 -10.6243 2.00000
34 -10.5117 2.00000
35 -10.4687 2.00000
36 -10.2850 2.00000
37 -10.2110 2.00000
38 -10.1887 2.00000
39 -10.1663 2.00000
40 -9.8628 2.00000
41 -9.7270 2.00000
42 -9.6870 2.00000
43 -9.5216 2.00000
44 -9.4895 2.00000
45 -9.4364 2.00000
46 -9.3321 2.00000
47 -9.3248 2.00000
48 -9.2384 2.00000
49 -9.2354 2.00000
50 -8.9443 2.00000
51 -8.5883 2.00000
52 -8.5627 2.00000
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55 -8.2904 2.00000
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58 -7.9504 2.00000
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60 -7.6643 2.00000
61 -7.4320 2.00000
62 -7.4240 2.00000
63 -7.3797 2.00000
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66 -7.3020 2.00000
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69 -6.9671 2.00000
70 -6.7593 2.00000
71 -6.6631 2.00000
72 -6.5687 2.00000
73 -6.5392 2.00000
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75 -6.3106 2.00000
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80 -5.9955 2.00000
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84 -5.7678 2.00000
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95 -5.2179 2.00000
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100 -4.9905 2.00000
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140 -2.9639 2.00000
141 -2.9450 2.00000
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143 -2.8133 2.00000
144 -2.7685 2.00000
145 -2.5879 2.00000
146 -2.5149 2.00000
147 -2.4433 2.00000
148 -2.1956 2.00000
149 -2.1836 2.00000
150 -2.1196 2.00000
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152 -2.0733 2.00000
153 -2.0431 2.00000
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160 -1.5813 2.00000
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162 -1.3782 2.00000
163 -1.3193 2.00002
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.9964 2.00000
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5 -23.5035 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29369.43411-34933.78529 28956.59155 197.50030 -97.40393 34.08980
Hartree 33810.59677-28618.75535 32875.70545 111.35551 -46.86040 35.70379
E(xc) -1328.38969 -1329.69990 -1327.52177 0.32817 -0.09299 -0.17611
Local -67448.86650 59288.11124-66051.39041 -305.59817 130.78775 -78.74565
n-local 892.96413 912.83327 911.63461 0.31958 -2.86762 2.52588
augment -22.47900 -20.69401 -25.12039 -0.28236 1.46508 1.49525
Kinetic 4582.29704 4537.77033 4499.51304 -3.13594 14.61050 4.20492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1135245 -19.6630553 -16.0312588 0.4871063 -0.3615957 -0.9021290
in kB 0.0864781 -14.9784738 -12.2119267 0.3710567 -0.2754481 -0.6872033
external PRESSURE = -9.0346408 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.527E+01 0.883E+00 0.464E+01 0.535E-04 0.155E-03 -.399E-04
-.320E+02 -.119E+03 0.210E+02 0.374E+02 0.126E+03 -.212E+02 -.535E+01 -.611E+01 -.934E-02 0.969E-04 0.182E-03 0.697E-04
0.379E+02 -.839E+02 0.282E+02 -.431E+02 0.848E+02 -.325E+02 0.520E+01 -.985E+00 0.431E+01 0.476E-04 0.191E-04 0.624E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.823E+00 -.469E+01 0.346E-04 0.151E-03 -.726E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 0.301E-04 0.292E-04 -.182E-04
0.333E+02 -.843E+02 -.328E+02 -.382E+02 0.851E+02 0.372E+02 0.491E+01 -.903E+00 -.441E+01 0.771E-04 0.207E-05 -.774E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 0.323E-04 0.317E-04 0.532E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.841E+00 0.466E+01 0.373E-04 0.157E-03 -.347E-04
0.593E+01 -.952E+02 -.879E+01 -.642E+01 0.967E+02 0.919E+01 -.192E+00 0.186E+01 0.457E+00 0.293E-04 -.527E-03 -.401E-04
0.390E+02 -.505E+03 -.997E+02 -.477E+02 0.516E+03 0.106E+03 0.867E+01 -.104E+02 -.584E+01 -.353E-04 0.129E-03 0.162E-03
-.223E+03 -.783E+03 -.736E+02 0.268E+03 0.798E+03 0.670E+02 -.450E+02 -.147E+02 0.645E+01 0.728E-04 0.498E-03 -.753E-03
0.783E+02 -.779E+03 0.381E+03 -.846E+02 0.803E+03 -.425E+03 0.607E+01 -.244E+02 0.429E+02 0.247E-03 -.461E-04 0.145E-02
0.533E+02 -.794E+03 -.335E+03 -.655E+02 0.811E+03 0.380E+03 0.119E+02 -.165E+02 -.449E+02 -.535E-03 0.206E-03 -.100E-02
0.214E+03 -.745E+03 -.972E+01 -.248E+03 0.757E+03 0.199E+02 0.335E+02 -.120E+02 -.975E+01 0.247E-03 0.727E-03 0.790E-03
0.376E+02 -.824E+03 -.675E+02 -.403E+02 0.853E+03 0.718E+02 0.306E+01 -.322E+02 -.491E+01 0.394E-04 -.181E-02 -.293E-03
-.229E+03 -.848E+03 0.269E+03 0.240E+03 0.862E+03 -.281E+03 -.102E+02 -.139E+02 0.122E+02 -.113E-02 -.128E-02 0.315E-02
-----------------------------------------------------------------------------------------------
-.105E+03 0.474E+02 0.345E+02 -.227E-12 0.682E-12 -.568E-13 0.105E+03 -.474E+02 -.344E+02 -.755E-03 0.825E-02 0.348E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50536 7.78939 0.67970 0.001850 0.001371 0.033583
6.50974 9.75726 4.81575 -0.002411 0.004277 0.003734
0.75717 7.78430 2.08750 0.002880 -0.002577 -0.029076
0.75968 9.70952 3.44387 -0.009531 0.010317 -0.005532
6.57553 13.72959 4.74302 0.038901 -0.234408 -0.246494
0.78985 13.61212 3.31654 -0.030761 -0.012942 0.072465
6.49526 11.61899 0.71755 -0.015101 0.050512 0.013450
6.47750 5.81661 4.79146 -0.000231 -0.000209 -0.025920
0.76006 11.61139 2.08377 0.012775 -0.003476 -0.021640
0.72900 5.79796 3.40165 0.000050 -0.005333 0.025701
2.64336 16.60450 5.64774 -1.737057 0.732937 0.360254
6.50856 7.80038 6.12099 0.001864 -0.000393 0.029812
6.50850 9.73010 10.17531 -0.006179 0.010819 0.003095
0.75921 7.82332 7.52365 0.002193 -0.000880 -0.027267
0.76718 9.80980 8.80852 0.002811 -0.003328 -0.005128
6.52786 13.60723 10.29490 -0.036795 -0.095684 -0.168214
0.78092 13.72132 8.90469 -0.229258 -2.685471 1.352212
6.52082 11.75803 6.08111 0.004064 -0.038531 0.023532
6.47741 5.79740 10.21495 0.005735 -0.005263 -0.021540
0.76990 11.79426 7.49080 -0.019755 -0.029854 -0.021740
0.73105 5.82453 8.83236 0.003527 -0.001127 0.014981
2.67370 7.78964 0.68099 0.005908 0.002077 0.032891
2.67975 9.74273 4.80870 0.003009 0.014997 -0.022229
4.59013 7.79283 2.08682 0.001468 0.011261 -0.031709
4.59741 9.72021 3.44392 0.002552 0.017237 0.009198
2.69283 13.65556 4.70712 0.010275 -0.316921 -0.375956
4.64325 13.70194 3.37943 0.074565 -0.251776 -0.019741
2.70082 11.61365 0.73576 0.017124 0.048238 0.014930
2.64426 5.80901 4.79041 0.004418 -0.003752 -0.036044
4.60744 11.66382 2.14410 -0.020342 -0.057715 -0.001123
4.56112 5.80559 3.40242 0.003850 -0.003587 0.031279
2.67130 7.79095 6.11953 0.001933 0.011893 0.041673
2.68585 9.73226 10.18051 -0.001338 0.010253 0.006727
4.58928 7.80812 7.51443 0.006127 -0.003678 -0.031439
4.59671 9.78418 8.80137 -0.007811 0.005659 0.021327
2.69638 13.59825 10.31805 -0.060549 -0.089271 -0.174065
4.59463 13.68948 8.89749 0.005771 -0.145994 0.317580
2.68698 11.72910 6.08680 0.012062 -0.021080 0.071121
2.64647 5.79780 10.21652 0.003005 -0.006136 -0.019442
4.60431 11.76543 7.48965 0.003517 0.030416 -0.033861
4.56152 5.81656 8.83067 0.002993 -0.006660 0.021302
4.59018 16.73397 8.04416 0.629113 -0.433915 0.516871
2.56454 14.96779 5.70990 0.956718 0.560707 -0.258350
0.86327 14.93377 2.27512 0.015983 0.023870 0.052346
2.56146 4.50640 5.85999 0.001620 0.007072 0.002701
0.64405 4.48821 2.34075 -0.001807 -0.000236 -0.004525
2.77821 14.92573 0.50476 0.061625 0.043023 0.019848
0.86806 15.15849 8.35837 -0.137922 4.422162 -2.292505
2.56133 4.49254 0.44505 -0.002046 -0.003177 0.004089
0.64711 4.54098 7.74056 -0.002211 0.000035 -0.006956
6.61014 15.01608 5.76805 -0.149685 0.202432 0.230812
4.72556 14.95163 2.25990 -0.066975 0.150592 0.187727
6.39173 4.51691 5.86440 -0.000078 0.001829 0.001162
4.47845 4.49717 2.33967 -0.000963 0.003597 -0.003063
6.60553 14.94040 0.47673 0.037240 0.038077 0.007984
4.54998 15.10403 8.04586 -0.147980 0.082505 -0.133662
6.39352 4.49238 0.44380 -0.002372 0.000101 0.003646
4.47680 4.52904 7.74381 -0.000965 -0.002208 -0.006004
0.09672 15.04253 1.62556 -0.016489 -0.024635 -0.012248
7.15190 4.43393 6.51677 0.002603 0.000436 -0.000630
1.40247 4.39872 1.68884 0.003025 0.000089 -0.000342
2.01230 15.03945 1.15693 -0.012806 -0.021006 -0.024495
0.54749 15.89822 7.73543 0.524171 -1.516998 1.078901
7.15156 4.40284 1.09650 0.001995 -0.001331 -0.002899
1.40901 4.44764 7.09136 0.000706 -0.001361 0.001716
7.27226 15.73593 5.74749 0.041251 0.036708 -0.207128
3.94141 15.06228 1.63143 -0.045577 -0.034752 -0.047218
3.32024 4.42232 6.51340 0.005268 -0.000449 -0.001223
5.23671 4.40684 1.68748 0.001770 0.000541 0.000650
5.84620 15.04034 1.14141 0.009463 -0.006466 -0.036756
3.32015 4.40394 1.09680 -0.000073 0.000973 -0.000868
5.23783 4.44170 7.09268 0.003285 -0.003260 -0.000193
3.42235 18.84817 6.99304 -0.681983 3.407758 0.852226
3.52898 17.39186 6.87482 -0.048094 0.208846 0.514348
6.09992 17.16293 7.81916 0.251770 0.202496 -0.176865
2.43778 17.26308 4.23127 -0.256763 -0.640423 -1.144157
4.19733 17.23491 9.49840 -0.193156 0.120456 0.030838
1.09788 16.85805 6.16446 -0.550269 0.068311 0.427542
3.31356 20.01671 7.19112 0.375119 -3.574147 -0.554899
4.26806 17.99353 5.37900 1.337380 -0.254470 -0.201107
-----------------------------------------------------------------------------------
total drift: 0.065602 0.025845 0.079613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.6062582995 eV
energy without entropy= -443.5718289392 energy(sigma->0) = -443.59478185
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.926 0.169 1.798
6 0.708 0.930 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.624 0.935 0.476 2.035
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.713 0.920 0.150 1.783
17 0.706 0.956 0.230 1.892
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.149 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.923 0.163 1.793
27 0.709 0.920 0.151 1.780
28 0.725 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.931 0.058 1.715
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.921 0.151 1.784
37 0.705 0.907 0.163 1.775
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.149 1.770
42 0.630 0.967 0.498 2.095
43 1.243 2.958 0.006 4.207
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.229 2.999 0.007 4.236
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.241 2.953 0.009 4.204
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.973 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.129 0.005 0.000 0.135
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.101 0.003 0.000 0.104
74 1.017 2.059 0.010 3.086
75 1.473 3.756 0.006 5.235
76 1.477 3.756 0.006 5.239
77 1.475 3.748 0.006 5.229
78 1.470 3.762 0.004 5.236
79 1.475 3.676 0.003 5.154
80 1.501 3.608 0.004 5.112
--------------------------------------------------
tot 61.78 110.44 5.08 177.29
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 814.503
User time (sec): 812.495
System time (sec): 2.008
Elapsed time (sec): 814.574
Maximum memory used (kb): 1588388.
Average memory used (kb): N/A
Minor page faults: 170839
Major page faults: 0
Voluntary context switches: 9286