./iterations/neb0_image02_iter43_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 17:51:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 26 2.35 9 2.35 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.35 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.337 0.656 0.526- 76 1.61 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.68 7 2.35 17 2.36 37 2.36
17 0.101 0.542 0.822- 48 1.61 36 2.36 16 2.36 20 2.40
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.37 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.37 15 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.65 6 2.35 27 2.35 38 2.38
27 0.607 0.538 0.308- 52 1.68 26 2.35 30 2.35 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.35 28 2.37 7 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.940- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.694- 35 2.35 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.35 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.37 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.37 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.657 0.743- 77 1.60 75 1.61 56 1.62 74 1.68
43 0.357 0.592 0.520- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.597 0.749- 63 1.03 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.99 5 1.65
52 0.614 0.590 0.212- 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 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.595 0.593 0.744- 42 1.62 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 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 0.020 0.622 0.739- 48 1.03
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.99
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.724 0.641- 74 1.05
74 0.459 0.682 0.640- 73 1.05 42 1.68 11 1.68
75 0.800 0.674 0.721- 42 1.61
76 0.375 0.681 0.393- 11 1.61
77 0.562 0.681 0.877- 42 1.60
78 0.131 0.669 0.542- 11 1.62
79 0.441 0.792 0.654- 80 1.64
80 0.574 0.783 0.538- 79 1.64
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)
0.848290610 0.306930030 0.063187870
0.848618810 0.385161010 0.444978010
0.098122990 0.306879040 0.193063100
0.098369990 0.383198350 0.317762780
0.854668350 0.541070850 0.435890700
0.102894860 0.537400450 0.308036330
0.850436780 0.458723430 0.064433700
0.844721660 0.229123570 0.442083630
0.099582400 0.458520100 0.193236260
0.094672050 0.228395330 0.314101150
0.336561260 0.655842980 0.526343570
0.848536990 0.307548540 0.564441740
0.849105780 0.383501200 0.939171520
0.098676370 0.307917350 0.693565720
0.099384650 0.386108700 0.812061230
0.850753760 0.537400060 0.948681040
0.100871690 0.542009750 0.822170000
0.850153090 0.464080310 0.563110930
0.844787970 0.228345860 0.942664670
0.098877280 0.464983320 0.693301530
0.094878790 0.229154890 0.814960810
0.348088910 0.306913400 0.063215820
0.348354750 0.385299520 0.444971230
0.598154610 0.306838090 0.192887190
0.598659320 0.383114470 0.317701620
0.354922540 0.538528090 0.431899500
0.606588820 0.537602610 0.307660080
0.349550850 0.458240050 0.066026260
0.344773740 0.229020360 0.442014310
0.600785450 0.458652120 0.193094890
0.594748210 0.228448120 0.314061150
0.348493390 0.307556000 0.564168310
0.349079180 0.383476660 0.939517510
0.598445630 0.307773420 0.693521060
0.598931260 0.385678040 0.812126580
0.347726080 0.536553630 0.951258300
0.596914770 0.538574920 0.825431140
0.348783100 0.463642610 0.563790980
0.344803810 0.228321230 0.942750160
0.599478440 0.463767010 0.691882040
0.594792780 0.229129400 0.814885280
0.599706460 0.657303920 0.743039260
0.357074780 0.591886540 0.519632460
0.111458180 0.589740920 0.212504350
0.333913520 0.177755820 0.541267610
0.083649700 0.176713430 0.216033800
0.361985290 0.588695790 0.046333570
0.124107330 0.596843590 0.748849410
0.333758760 0.176721920 0.041015810
0.083935170 0.178232220 0.714767510
0.848290740 0.594577790 0.522263850
0.613746270 0.589641850 0.211549380
0.833760120 0.177943810 0.541529020
0.583845260 0.176774170 0.216010960
0.861309430 0.589607050 0.044388820
0.594587550 0.593207100 0.744247170
0.833871380 0.176768100 0.040971330
0.583822560 0.178141980 0.714912930
0.011818910 0.593077580 0.152075820
0.933029110 0.174703540 0.601734220
0.182633160 0.173298810 0.155812560
0.262242550 0.593379240 0.105982740
0.020184580 0.622107590 0.738544780
0.932800590 0.173385400 0.101265700
0.183288500 0.174846560 0.654662280
0.941738450 0.621247010 0.518968100
0.512845610 0.593304540 0.152173420
0.433101860 0.174480820 0.601516990
0.682774240 0.173376960 0.155757900
0.761889190 0.593740950 0.104921980
0.432704040 0.173335170 0.101275950
0.683146310 0.174826470 0.654768640
0.453870460 0.723938930 0.640800220
0.458756520 0.682322570 0.639615650
0.800005230 0.673983120 0.721371200
0.374565790 0.680697610 0.392577950
0.561565990 0.680670560 0.877215140
0.130836890 0.669001390 0.541987750
0.440874430 0.792128420 0.653940560
0.573505920 0.782600160 0.537854900
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)
0.84829061 0.30693003 0.06318787
0.84861881 0.38516101 0.44497801
0.09812299 0.30687904 0.19306310
0.09836999 0.38319835 0.31776278
0.85466835 0.54107085 0.43589070
0.10289486 0.53740045 0.30803633
0.85043678 0.45872343 0.06443370
0.84472166 0.22912357 0.44208363
0.09958240 0.45852010 0.19323626
0.09467205 0.22839533 0.31410115
0.33656126 0.65584298 0.52634357
0.84853699 0.30754854 0.56444174
0.84910578 0.38350120 0.93917152
0.09867637 0.30791735 0.69356572
0.09938465 0.38610870 0.81206123
0.85075376 0.53740006 0.94868104
0.10087169 0.54200975 0.82217000
0.85015309 0.46408031 0.56311093
0.84478797 0.22834586 0.94266467
0.09887728 0.46498332 0.69330153
0.09487879 0.22915489 0.81496081
0.34808891 0.30691340 0.06321582
0.34835475 0.38529952 0.44497123
0.59815461 0.30683809 0.19288719
0.59865932 0.38311447 0.31770162
0.35492254 0.53852809 0.43189950
0.60658882 0.53760261 0.30766008
0.34955085 0.45824005 0.06602626
0.34477374 0.22902036 0.44201431
0.60078545 0.45865212 0.19309489
0.59474821 0.22844812 0.31406115
0.34849339 0.30755600 0.56416831
0.34907918 0.38347666 0.93951751
0.59844563 0.30777342 0.69352106
0.59893126 0.38567804 0.81212658
0.34772608 0.53655363 0.95125830
0.59691477 0.53857492 0.82543114
0.34878310 0.46364261 0.56379098
0.34480381 0.22832123 0.94275016
0.59947844 0.46376701 0.69188204
0.59479278 0.22912940 0.81488528
0.59970646 0.65730392 0.74303926
0.35707478 0.59188654 0.51963246
0.11145818 0.58974092 0.21250435
0.33391352 0.17775582 0.54126761
0.08364970 0.17671343 0.21603380
0.36198529 0.58869579 0.04633357
0.12410733 0.59684359 0.74884941
0.33375876 0.17672192 0.04101581
0.08393517 0.17823222 0.71476751
0.84829074 0.59457779 0.52226385
0.61374627 0.58964185 0.21154938
0.83376012 0.17794381 0.54152902
0.58384526 0.17677417 0.21601096
0.86130943 0.58960705 0.04438882
0.59458755 0.59320710 0.74424717
0.83387138 0.17676810 0.04097133
0.58382256 0.17814198 0.71491293
0.01181891 0.59307758 0.15207582
0.93302911 0.17470354 0.60173422
0.18263316 0.17329881 0.15581256
0.26224255 0.59337924 0.10598274
0.02018458 0.62210759 0.73854478
0.93280059 0.17338540 0.10126570
0.18328850 0.17484656 0.65466228
0.94173845 0.62124701 0.51896810
0.51284561 0.59330454 0.15217342
0.43310186 0.17448082 0.60151699
0.68277424 0.17337696 0.15575790
0.76188919 0.59374095 0.10492198
0.43270404 0.17333517 0.10127595
0.68314631 0.17482647 0.65476864
0.45387046 0.72393893 0.64080022
0.45875652 0.68232257 0.63961565
0.80000523 0.67398312 0.72137120
0.37456579 0.68069761 0.39257795
0.56156599 0.68067056 0.87721514
0.13083689 0.66900139 0.54198775
0.44087443 0.79212842 0.65394056
0.57350592 0.78260016 0.53785490
position of ions in cartesian coordinates (Angst):
6.50053577 7.77337133 0.68478338
6.50305080 9.75466477 4.82234239
0.75192628 7.77207994 2.09227501
0.75381907 9.70495805 3.44367787
6.54940903 13.70326856 4.72386085
0.78849360 13.61031128 3.33826980
6.51698209 11.61772133 0.69828476
6.47318655 5.80282936 4.79097524
0.76310989 11.61257176 2.09415159
0.72548139 5.78438581 3.40399583
2.57910259 16.61001048 5.70412212
6.50242381 7.78903583 6.11700189
6.50678250 9.71262809 10.17804595
0.75616689 7.79837639 7.51635203
0.76159451 9.77866616 8.80051869
6.51941114 13.61030140 10.28110309
0.77298985 13.72704733 8.91007005
6.51480814 11.75339075 6.10257956
6.47369469 5.78313292 10.21590212
0.75770648 11.77626056 7.51348894
0.72706566 5.80362258 8.83194219
2.66744013 7.77295015 0.68508628
2.66947728 9.75817270 4.82226891
4.58371859 7.77104283 2.09036863
4.58758624 9.70283369 3.44301506
2.71980692 13.63887011 4.68060718
4.64835079 13.61543122 3.33419228
2.67864312 11.60547915 0.71554375
2.64203565 5.80021544 4.79022400
4.60387898 11.61591532 2.09261953
4.55761501 5.78572278 3.40356234
2.67053970 7.78922477 6.11403866
2.67502866 9.71200659 10.18179553
4.58594871 7.79473119 7.51586804
4.58967014 9.76775918 8.80122690
2.66465972 13.58886454 10.30903352
4.57421757 13.64005614 8.94541188
2.67275977 11.74230547 6.10994944
2.64226608 5.78250914 10.21682860
4.59386323 11.74545605 7.49810556
4.55795655 5.80297701 8.83112365
4.59561057 16.64701054 8.05250965
2.73629975 14.99023689 5.63139207
0.85411518 14.93589649 2.30296489
2.55881270 4.50187945 5.86585782
0.64101602 4.47547967 2.34121446
2.77392948 14.90942732 0.50212894
0.95104688 15.11578013 8.11547576
2.55762675 4.47569469 0.44449900
0.64320360 4.51394485 7.74612135
6.50053677 15.05839603 5.65990913
4.70319904 14.93338742 2.29261563
6.38918718 4.50664052 5.86869079
4.47406461 4.47701798 2.34096694
6.60030029 14.93250607 0.48105318
4.55638385 15.02368166 8.06560009
6.39003977 4.47686425 0.44401696
4.47389066 4.51165941 7.74769730
0.09056949 15.02040141 1.64808520
7.14989537 4.42457679 6.52115019
1.39953617 4.38900032 1.68858122
2.00959088 15.02804131 1.14856251
0.15467645 15.75562125 8.00380180
7.14814420 4.39119332 1.09744272
1.40455810 4.42819895 7.09474534
7.21663592 15.73382602 5.62419223
3.92998719 15.02614944 1.64914292
3.31890286 4.41893614 6.51879602
5.23216728 4.39097956 1.68798886
5.83843305 15.03720205 1.13706678
3.31585433 4.38992118 1.09755380
5.23501849 4.42769014 7.09589799
3.47805472 18.33462213 6.94451859
3.51549709 17.28063787 6.93168110
6.13052008 17.06943129 7.81768725
2.87033511 17.23948381 4.25446931
4.30333634 17.23879874 9.50660855
1.00261617 16.94326300 5.87366216
3.37846484 20.06160279 7.08692387
4.39483322 19.82028817 5.82887339
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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 2347
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) : 0.2097580E+04 (-0.1159975E+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 = 22068.21742239
-Hartree energ DENC = -36250.49693530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81988039
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02645154
eigenvalues EBANDS = -530.07400440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.58016751 eV
energy without entropy = 2097.55371597 energy(sigma->0) = 2097.57135033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237486E+04 (-0.2149814E+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 = 22068.21742239
-Hartree energ DENC = -36250.49693530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81988039
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00367674
eigenvalues EBANDS = -2767.53755870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.90616159 eV
energy without entropy = -139.90983833 energy(sigma->0) = -139.90738717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3217802E+03 (-0.3181921E+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 = 22068.21742239
-Hartree energ DENC = -36250.49693530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81988039
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00781471
eigenvalues EBANDS = -3089.32193189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.68639681 eV
energy without entropy = -461.69421152 energy(sigma->0) = -461.68900172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1362492E+02 (-0.1336023E+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 = 22068.21742239
-Hartree energ DENC = -36250.49693530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81988039
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02256927
eigenvalues EBANDS = -3102.91646836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.31131726 eV
energy without entropy = -475.28874798 energy(sigma->0) = -475.30379417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5315399E+00 (-0.5311608E+00)
number of electron 325.9999699 magnetization
augmentation part 12.3430549 magnetization
Broyden mixing:
rms(total) = 0.43481E+01 rms(broyden)= 0.43450E+01
rms(prec ) = 0.45527E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36250.49693530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81988039
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02578766
eigenvalues EBANDS = -3103.44478986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.84285715 eV
energy without entropy = -475.81706949 energy(sigma->0) = -475.83426127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1887173E+02 (-0.1970157E+02)
number of electron 325.9999717 magnetization
augmentation part 7.8698092 magnetization
Broyden mixing:
rms(total) = 0.41113E+01 rms(broyden)= 0.41094E+01
rms(prec ) = 0.45112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36636.71789543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13080804
PAW double counting = 19990.77382976 -19322.41025831
entropy T*S EENTRO = 0.01869649
eigenvalues EBANDS = -2718.86560748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.97113035 eV
energy without entropy = -456.98982684 energy(sigma->0) = -456.97736252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4940954E+01 (-0.4203496E+01)
number of electron 325.9999741 magnetization
augmentation part 9.6040458 magnetization
Broyden mixing:
rms(total) = 0.21992E+01 rms(broyden)= 0.21966E+01
rms(prec ) = 0.23399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7647
1.1661 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36675.77544650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52781340
PAW double counting = 23631.32259485 -22960.91095059
entropy T*S EENTRO = -0.02221461
eigenvalues EBANDS = -2675.27126918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.03017604 eV
energy without entropy = -452.00796143 energy(sigma->0) = -452.02277117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6806532E+01 (-0.9648008E+00)
number of electron 325.9999741 magnetization
augmentation part 9.2966519 magnetization
Broyden mixing:
rms(total) = 0.10493E+01 rms(broyden)= 0.10452E+01
rms(prec ) = 0.10919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
1.5825 0.9406 0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36721.08389279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.40154505
PAW double counting = 29192.49917098 -28523.03839397
entropy T*S EENTRO = -0.06716172
eigenvalues EBANDS = -2627.03420863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22364448 eV
energy without entropy = -445.15648276 energy(sigma->0) = -445.20125724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2674042E+00 (-0.6562707E+00)
number of electron 325.9999724 magnetization
augmentation part 8.9654599 magnetization
Broyden mixing:
rms(total) = 0.87942E+00 rms(broyden)= 0.87382E+00
rms(prec ) = 0.90957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
1.6217 0.3924 0.9219 0.7102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36749.96370935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43432189
PAW double counting = 33278.34035427 -32609.35484346
entropy T*S EENTRO = 0.00328213
eigenvalues EBANDS = -2601.51494231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95624023 eV
energy without entropy = -444.95952236 energy(sigma->0) = -444.95733427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6858444E+00 (-0.7502911E-01)
number of electron 325.9999735 magnetization
augmentation part 9.0589974 magnetization
Broyden mixing:
rms(total) = 0.44697E+00 rms(broyden)= 0.44619E+00
rms(prec ) = 0.46235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
2.0703 1.5182 1.0403 0.3876 0.5681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36760.78610080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25688836
PAW double counting = 33977.89027890 -33308.69017978
entropy T*S EENTRO = -0.02581786
eigenvalues EBANDS = -2591.01476124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27039583 eV
energy without entropy = -444.24457796 energy(sigma->0) = -444.26178987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9355302E+00 (-0.7062788E+00)
number of electron 325.9999738 magnetization
augmentation part 9.7087413 magnetization
Broyden mixing:
rms(total) = 0.12630E+01 rms(broyden)= 0.12537E+01
rms(prec ) = 0.13916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9397
2.2043 1.0341 1.0341 0.5167 0.4931 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36780.49258208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68082840
PAW double counting = 34961.72390814 -34292.14594741
entropy T*S EENTRO = -0.00385954
eigenvalues EBANDS = -2574.06757013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20592602 eV
energy without entropy = -445.20206648 energy(sigma->0) = -445.20463951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1098551E+01 (-0.3945892E-01)
number of electron 325.9999734 magnetization
augmentation part 9.1007909 magnetization
Broyden mixing:
rms(total) = 0.19318E+00 rms(broyden)= 0.15613E+00
rms(prec ) = 0.16479E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
2.3516 1.4946 0.9041 0.9041 0.5825 0.4041 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36776.67467464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13789248
PAW double counting = 35214.65199540 -34545.28039356
entropy T*S EENTRO = -0.02832985
eigenvalues EBANDS = -2577.01316110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10737467 eV
energy without entropy = -444.07904482 energy(sigma->0) = -444.09793139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1454812E+00 (-0.1132172E-01)
number of electron 325.9999734 magnetization
augmentation part 9.1306619 magnetization
Broyden mixing:
rms(total) = 0.49777E-01 rms(broyden)= 0.48118E-01
rms(prec ) = 0.51795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
2.3109 2.3109 0.9674 0.9674 0.8440 0.5812 0.4039 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36779.35391854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28712208
PAW double counting = 35254.53684332 -34585.06956105
entropy T*S EENTRO = -0.01931350
eigenvalues EBANDS = -2574.73332479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25285589 eV
energy without entropy = -444.23354238 energy(sigma->0) = -444.24641805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5841207E-02 (-0.1512151E-02)
number of electron 325.9999734 magnetization
augmentation part 9.1426873 magnetization
Broyden mixing:
rms(total) = 0.18225E-01 rms(broyden)= 0.18114E-01
rms(prec ) = 0.21650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
2.3939 2.3939 0.9583 0.9583 1.0669 0.8781 0.5807 0.4050 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36779.33331114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26825647
PAW double counting = 35085.49723135 -34415.95343785
entropy T*S EENTRO = -0.01837122
eigenvalues EBANDS = -2574.81836130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25869709 eV
energy without entropy = -444.24032588 energy(sigma->0) = -444.25257336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4357212E-02 (-0.9647585E-03)
number of electron 325.9999734 magnetization
augmentation part 9.1569427 magnetization
Broyden mixing:
rms(total) = 0.36367E-01 rms(broyden)= 0.36280E-01
rms(prec ) = 0.40464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
2.5436 2.5436 1.3106 0.9228 0.8216 0.8216 0.6821 0.5895 0.4054 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36780.62861413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34816689
PAW double counting = 35055.58980744 -34386.02113776
entropy T*S EENTRO = -0.01949061
eigenvalues EBANDS = -2573.63108273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26305431 eV
energy without entropy = -444.24356370 energy(sigma->0) = -444.25655744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.5734283E-03 (-0.1028131E-03)
number of electron 325.9999734 magnetization
augmentation part 9.1417674 magnetization
Broyden mixing:
rms(total) = 0.10324E-01 rms(broyden)= 0.97981E-02
rms(prec ) = 0.12109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.8427 2.4874 1.4541 0.9963 0.9963 0.8698 0.8698 0.7660 0.5773 0.4051
0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36780.98047624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37331125
PAW double counting = 35030.20547470 -34360.64021987
entropy T*S EENTRO = -0.01875504
eigenvalues EBANDS = -2573.30225913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26362773 eV
energy without entropy = -444.24487269 energy(sigma->0) = -444.25737605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2540949E-02 (-0.1261092E-03)
number of electron 325.9999734 magnetization
augmentation part 9.1387548 magnetization
Broyden mixing:
rms(total) = 0.83263E-02 rms(broyden)= 0.82809E-02
rms(prec ) = 0.98018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
2.8465 2.5859 1.6381 1.0571 1.0571 0.9775 0.8268 0.8268 0.6959 0.5818
0.4052 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36781.73770340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40745383
PAW double counting = 35025.50269876 -34355.94073705
entropy T*S EENTRO = -0.01898947
eigenvalues EBANDS = -2572.57818796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26616868 eV
energy without entropy = -444.24717922 energy(sigma->0) = -444.25983886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1417607E-02 (-0.3553576E-04)
number of electron 325.9999734 magnetization
augmentation part 9.1378929 magnetization
Broyden mixing:
rms(total) = 0.12742E-01 rms(broyden)= 0.12724E-01
rms(prec ) = 0.14100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
2.9186 2.5180 2.0820 1.1207 1.1207 1.0780 1.0780 0.8642 0.8642 0.4052
0.2857 0.5814 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36781.97633092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41056908
PAW double counting = 35024.53793530 -34354.97850341
entropy T*S EENTRO = -0.01932408
eigenvalues EBANDS = -2572.34122884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26758629 eV
energy without entropy = -444.24826221 energy(sigma->0) = -444.26114493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1923691E-02 (-0.3845818E-04)
number of electron 325.9999734 magnetization
augmentation part 9.1430209 magnetization
Broyden mixing:
rms(total) = 0.24293E-02 rms(broyden)= 0.22077E-02
rms(prec ) = 0.33929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
3.2407 2.3822 2.3822 1.1480 1.1480 1.0355 1.0355 0.2857 0.4052 0.9787
0.8378 0.8378 0.5809 0.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36782.52103577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41823409
PAW double counting = 35028.48799326 -34358.93113461
entropy T*S EENTRO = -0.01861471
eigenvalues EBANDS = -2571.80424883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26950998 eV
energy without entropy = -444.25089528 energy(sigma->0) = -444.26330508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1178866E-02 (-0.1710974E-04)
number of electron 325.9999734 magnetization
augmentation part 9.1435588 magnetization
Broyden mixing:
rms(total) = 0.21593E-02 rms(broyden)= 0.21573E-02
rms(prec ) = 0.27791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
3.1043 2.4715 2.4715 1.3263 1.3263 1.2091 0.9624 0.9624 1.0169 0.8386
0.8386 0.2857 0.4052 0.5815 0.6395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36782.71244305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42090337
PAW double counting = 35029.81723747 -34360.26014308
entropy T*S EENTRO = -0.01866204
eigenvalues EBANDS = -2571.61687812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27068885 eV
energy without entropy = -444.25202681 energy(sigma->0) = -444.26446817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7277840E-03 (-0.1275916E-04)
number of electron 325.9999734 magnetization
augmentation part 9.1436875 magnetization
Broyden mixing:
rms(total) = 0.19575E-02 rms(broyden)= 0.19557E-02
rms(prec ) = 0.24333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
4.3066 2.5657 2.5657 1.3583 1.3583 1.1115 1.1115 0.9941 0.9941 0.2857
0.4052 0.9356 0.8336 0.8336 0.5813 0.6531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36782.86157119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42165327
PAW double counting = 35035.00087455 -34365.44451554
entropy T*S EENTRO = -0.01865437
eigenvalues EBANDS = -2571.46849994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27141663 eV
energy without entropy = -444.25276226 energy(sigma->0) = -444.26519851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6787101E-03 (-0.7636287E-05)
number of electron 325.9999734 magnetization
augmentation part 9.1436921 magnetization
Broyden mixing:
rms(total) = 0.16540E-02 rms(broyden)= 0.16536E-02
rms(prec ) = 0.18880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
5.1676 2.7138 2.4037 1.9484 1.1266 1.1266 1.2605 1.2605 0.9691 0.9691
0.2857 0.4052 0.8889 0.8081 0.8081 0.6465 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36783.09507381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42432914
PAW double counting = 35036.03124121 -34366.47471738
entropy T*S EENTRO = -0.01865264
eigenvalues EBANDS = -2571.23851845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27209534 eV
energy without entropy = -444.25344270 energy(sigma->0) = -444.26587779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2298261E-03 (-0.7575897E-05)
number of electron 325.9999734 magnetization
augmentation part 9.1440369 magnetization
Broyden mixing:
rms(total) = 0.23721E-02 rms(broyden)= 0.23706E-02
rms(prec ) = 0.26192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
6.0626 2.9400 2.2415 2.2415 1.2675 1.2675 1.0265 1.0265 1.0181 1.0181
0.2857 0.4052 0.8727 0.8727 0.8301 0.8301 0.5813 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36783.14677001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42106058
PAW double counting = 35034.66775255 -34365.11032553
entropy T*S EENTRO = -0.01862159
eigenvalues EBANDS = -2571.18471776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27232517 eV
energy without entropy = -444.25370357 energy(sigma->0) = -444.26611797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.8969356E-04 (-0.1077020E-05)
number of electron 325.9999734 magnetization
augmentation part 9.1437040 magnetization
Broyden mixing:
rms(total) = 0.13056E-02 rms(broyden)= 0.13024E-02
rms(prec ) = 0.14336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
6.4351 2.9972 2.2548 2.2548 1.5510 1.5510 1.0308 1.0308 1.2207 0.9931
0.9931 0.2857 0.4052 0.8560 0.8560 0.8169 0.8169 0.5813 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36783.14909642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41989731
PAW double counting = 35035.18382702 -34365.62618567
entropy T*S EENTRO = -0.01867333
eigenvalues EBANDS = -2571.18148037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27241486 eV
energy without entropy = -444.25374153 energy(sigma->0) = -444.26619042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.7196452E-04 (-0.1739926E-05)
number of electron 325.9999734 magnetization
augmentation part 9.1434472 magnetization
Broyden mixing:
rms(total) = 0.56329E-03 rms(broyden)= 0.55539E-03
rms(prec ) = 0.60723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
6.7763 3.2077 2.3762 2.1054 1.4726 1.4726 1.3023 0.9703 0.9703 1.0442
1.0442 0.9634 0.9634 0.2857 0.4052 0.8088 0.8088 0.5813 0.6447 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36783.16766087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42021399
PAW double counting = 35035.16863879 -34365.61100572
entropy T*S EENTRO = -0.01871801
eigenvalues EBANDS = -2571.16325160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27248682 eV
energy without entropy = -444.25376882 energy(sigma->0) = -444.26624749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3069780E-04 (-0.3328253E-06)
number of electron 325.9999734 magnetization
augmentation part 9.1432489 magnetization
Broyden mixing:
rms(total) = 0.30794E-03 rms(broyden)= 0.30263E-03
rms(prec ) = 0.33276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
7.2303 3.1980 2.6762 2.0733 1.8026 1.4167 1.4167 0.9886 0.9886 1.3434
0.2857 0.4052 0.9957 0.9957 1.0045 1.0045 0.8156 0.8156 0.5813 0.6446
0.7676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36783.18776038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42088997
PAW double counting = 35035.83113607 -34366.27378320
entropy T*S EENTRO = -0.01873747
eigenvalues EBANDS = -2571.14355911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27251752 eV
energy without entropy = -444.25378005 energy(sigma->0) = -444.26627170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2321074E-04 (-0.3156065E-06)
number of electron 325.9999734 magnetization
augmentation part 9.1431345 magnetization
Broyden mixing:
rms(total) = 0.21439E-03 rms(broyden)= 0.21359E-03
rms(prec ) = 0.23572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
7.2561 3.3157 2.7110 2.2530 1.7525 1.4923 1.4923 0.9736 0.9736 0.2857
0.4052 1.0708 1.0085 1.0085 0.9373 0.9373 0.8637 0.8637 0.8067 0.8067
0.5813 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36783.20567877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42144810
PAW double counting = 35035.77244162 -34366.21515049
entropy T*S EENTRO = -0.01873765
eigenvalues EBANDS = -2571.12616013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27254073 eV
energy without entropy = -444.25380308 energy(sigma->0) = -444.26629485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7238570E-05 (-0.8805097E-07)
number of electron 325.9999734 magnetization
augmentation part 9.1431345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22068.21742239
-Hartree energ DENC = -36783.20620640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42121560
PAW double counting = 35035.61644726 -34366.05906430
entropy T*S EENTRO = -0.01873438
eigenvalues EBANDS = -2571.12550234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27254797 eV
energy without entropy = -444.25381359 energy(sigma->0) = -444.26630318
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7345 7 -89.4522 8 -89.9275 9 -89.4526 10 -89.9221
11 -90.5704 12 -89.5529 13 -89.5976 14 -89.5589 15 -89.6408
16 -89.7127 17 -89.6982 18 -89.5688 19 -89.9187 20 -89.5692
21 -89.9278 22 -89.5820 23 -89.6302 24 -89.5837 25 -89.5986
26 -89.8553 27 -89.7086 28 -89.4302 29 -89.9291 30 -89.4520
31 -89.9186 32 -89.5553 33 -89.5991 34 -89.5570 35 -89.6367
36 -89.6497 37 -89.8309 38 -89.5872 39 -89.9167 40 -89.5946
41 -89.9258 42 -90.4879 43 -76.6038 44 -76.6046 45 -76.7254
46 -76.7321 47 -76.5383 48 -76.5474 49 -76.7298 50 -76.7281
51 -76.3634 52 -76.5543 53 -76.7230 54 -76.7286 55 -76.5712
56 -76.6184 57 -76.7302 58 -76.7233 59 -39.8243 60 -40.0320
61 -40.0660 62 -39.7799 63 -39.9674 64 -40.0627 65 -40.0330
66 -40.1716 67 -39.7427 68 -40.0358 69 -40.0648 70 -39.7505
71 -40.0640 72 -40.0303 73 -38.4954 74 -68.4349 75 -80.8757
76 -80.4745 77 -80.5463 78 -81.0450 79 -79.9235 80 -79.6731
E-fermi : -0.5466 XC(G=0): -5.5559 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.5683 2.00000
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5 -24.0823 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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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 28010.27496-33455.07493 27512.95182 93.52668 -94.12510 -133.90509
Hartree 32449.66253-27192.51605 31526.09548 78.79794 -95.27158 -85.24522
E(xc) -1327.94918 -1329.64123 -1327.39437 0.09636 0.04192 -0.21698
Local -64711.76729 56370.17886-63265.77942 -184.38914 194.26369 196.50703
n-local 896.75994 909.83370 909.87544 -2.72622 1.05066 0.66622
augment -25.83690 -17.70985 -26.32254 1.39073 -1.00293 5.00224
Kinetic 4559.96794 4554.43862 4507.40575 14.05832 -6.34221 15.66366
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3313438 -15.9342226 -18.6111875 0.7546640 -1.3855415 -1.5281454
in kB -3.2994323 -12.1380087 -14.1772060 0.5748707 -1.0554462 -1.1640757
external PRESSURE = -9.8715490 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.349E+02 -.850E+02 -.337E+02 -.400E+02 0.859E+02 0.382E+02 0.506E+01 -.948E+00 -.448E+01 -.548E-04 0.352E-04 0.869E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.835E+00 -.470E+01 -.586E-05 -.158E-03 -.488E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.815E+00 0.466E+01 -.365E-04 -.562E-05 0.103E-03
0.112E+02 -.139E+03 -.112E+02 -.115E+02 0.145E+03 0.113E+02 0.213E+00 -.642E+01 -.641E-01 0.905E-04 0.424E-03 -.512E-04
0.193E+02 -.482E+03 -.219E+02 -.205E+02 0.480E+03 0.232E+02 0.107E+01 0.284E+01 -.145E+01 0.216E-03 0.747E-03 -.810E-04
-.212E+03 -.753E+03 -.504E+02 0.253E+03 0.769E+03 0.433E+02 -.409E+02 -.151E+02 0.701E+01 -.405E-03 0.819E-03 -.613E-03
-.414E+02 -.766E+03 0.329E+03 0.501E+02 0.786E+03 -.371E+03 -.859E+01 -.198E+02 0.422E+02 0.454E-03 0.584E-03 0.121E-02
0.483E+02 -.786E+03 -.327E+03 -.573E+02 0.805E+03 0.370E+03 0.892E+01 -.187E+02 -.430E+02 -.293E-04 0.849E-03 -.115E-02
0.200E+03 -.745E+03 0.509E+02 -.240E+03 0.758E+03 -.459E+02 0.399E+02 -.134E+02 -.497E+01 0.292E-04 0.560E-03 0.667E-03
0.158E+03 -.758E+03 -.201E+03 -.167E+03 0.767E+03 0.212E+03 0.923E+01 -.890E+01 -.114E+02 0.248E-02 0.470E-04 -.200E-02
-.191E+03 -.691E+03 0.251E+03 0.201E+03 0.691E+03 -.264E+03 -.103E+02 -.153E+00 0.127E+02 -.173E-02 0.787E-03 0.254E-02
-----------------------------------------------------------------------------------------------
-.703E+02 0.113E+02 0.491E+01 -.853E-13 0.136E-11 0.568E-13 0.703E+02 -.113E+02 -.493E+01 0.160E-02 0.987E-02 0.583E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50054 7.77337 0.68478 -0.002285 0.013795 0.010207
6.50305 9.75466 4.82234 -0.012993 0.024162 -0.032226
0.75193 7.77208 2.09228 0.008231 0.011487 -0.001857
0.75382 9.70496 3.44368 -0.007222 -0.004619 0.043011
6.54941 13.70327 4.72386 0.002548 -0.265531 -0.160871
0.78849 13.61031 3.33827 0.002025 -0.061084 0.046990
6.51698 11.61772 0.69828 -0.000705 -0.064950 0.049666
6.47319 5.80283 4.79098 0.004122 0.009411 -0.017340
0.76311 11.61257 2.09415 -0.024928 -0.042457 -0.045231
0.72548 5.78439 3.40400 0.001958 0.011256 0.024579
2.57910 16.61001 5.70412 0.022399 0.114140 -0.431872
6.50242 7.78904 6.11700 0.004789 0.001175 0.021410
6.50678 9.71263 10.17805 0.016909 0.024053 -0.033226
0.75617 7.79838 7.51635 0.001889 0.003904 -0.011821
0.76159 9.77867 8.80052 -0.013874 -0.026043 0.029128
6.51941 13.61030 10.28110 0.010254 -0.038989 -0.086507
0.77299 13.72705 8.91007 -0.108428 -1.398037 0.837726
6.51481 11.75339 6.10258 0.001558 -0.021108 -0.049009
6.47369 5.78313 10.21590 0.001506 0.009497 -0.024949
0.75771 11.77626 7.51349 -0.008128 0.004837 0.034392
0.72707 5.80362 8.83194 0.002030 0.019412 0.011887
2.66744 7.77295 0.68509 -0.000688 -0.005478 0.009507
2.66948 9.75817 4.82227 0.016655 -0.052774 -0.067221
4.58372 7.77104 2.09037 -0.000491 0.021095 0.000249
4.58759 9.70283 3.44302 0.005533 0.028978 0.028969
2.71981 13.63887 4.68061 -0.013215 -0.030918 -0.018232
4.64835 13.61543 3.33419 -0.017268 -0.016982 0.078536
2.67864 11.60548 0.71554 0.016946 -0.051570 0.071870
2.64204 5.80022 4.79022 0.002100 0.012946 -0.016189
4.60388 11.61592 2.09262 0.028845 -0.047373 -0.064395
4.55762 5.78572 3.40356 -0.003180 0.008112 0.026432
2.67054 7.78922 6.11404 -0.001300 -0.014143 0.020946
2.67503 9.71201 10.18180 -0.008107 0.004913 -0.032993
4.58595 7.79473 7.51587 -0.003815 -0.019115 -0.026592
4.58967 9.76776 8.80123 0.012234 -0.033682 0.047467
2.66466 13.58886 10.30903 0.012764 -0.079519 -0.117341
4.57422 13.64006 8.94541 0.061154 -0.320151 0.173709
2.67276 11.74231 6.10995 -0.005927 -0.053335 -0.030132
2.64227 5.78251 10.21683 0.000886 0.010173 -0.021697
4.59386 11.74546 7.49811 0.011658 0.022655 0.066814
4.55796 5.80298 8.83112 -0.004277 0.005724 0.021217
4.59561 16.64701 8.05251 0.012117 0.114931 0.165971
2.73630 14.99024 5.63139 -0.006374 0.263637 0.078038
0.85412 14.93590 2.30296 -0.001305 0.024291 -0.031811
2.55881 4.50188 5.86586 0.007337 0.000723 0.015454
0.64102 4.47548 2.34121 0.006577 -0.003814 -0.013012
2.77393 14.90943 0.50213 0.020174 0.078036 0.067273
0.95105 15.11578 8.11548 -1.569710 2.532867 -0.913548
2.55763 4.47569 0.44450 0.006315 -0.006745 0.014622
0.64320 4.51394 7.74612 0.008270 -0.003825 -0.013526
6.50054 15.05840 5.65991 0.150383 0.380131 0.155924
4.70320 14.93339 2.29262 0.018434 0.024401 -0.020221
6.38919 4.50664 5.86869 0.006289 -0.007345 0.013526
4.47406 4.47702 2.34097 0.004028 -0.012692 -0.014337
6.60030 14.93251 0.48105 0.044966 0.063421 0.025732
4.55638 15.02368 8.06560 -0.056639 0.306008 -0.178994
6.39004 4.47686 0.44402 0.003950 -0.006890 0.014600
4.47389 4.51166 7.74770 0.007536 -0.008225 -0.014474
0.09057 15.02040 1.64809 -0.017280 0.033025 -0.012422
7.14990 4.42458 6.52115 -0.002012 -0.001395 -0.002238
1.39954 4.38900 1.68858 -0.001876 -0.002004 0.002355
2.00959 15.02804 1.14856 -0.026083 0.023495 0.030832
0.15468 15.75562 8.00380 1.505681 -1.126926 0.161314
7.14814 4.39119 1.09744 -0.002980 -0.002422 -0.002141
1.40456 4.42820 7.09475 -0.004532 -0.000396 0.005422
7.21664 15.73383 5.62419 -0.177826 -0.119747 -0.021776
3.92999 15.02615 1.64914 -0.010381 0.018072 -0.006728
3.31890 4.41894 6.51880 -0.004352 0.001972 -0.003648
5.23217 4.39098 1.68799 0.000134 -0.003408 -0.000088
5.83843 15.03720 1.13707 -0.030111 0.002849 0.004559
3.31585 4.38992 1.09755 -0.000882 -0.002102 -0.000844
5.23502 4.42769 7.09590 -0.002493 -0.001530 0.002614
3.47805 18.33462 6.94452 -0.006651 -0.367756 0.050750
3.51550 17.28064 6.93168 -0.112756 0.366823 -0.199182
6.13052 17.06943 7.81769 0.201586 -0.064279 -0.107645
2.87034 17.23948 4.25447 0.095486 -0.183400 0.292174
4.30334 17.23880 9.50661 -0.068764 -0.095377 0.090366
1.00262 16.94326 5.87366 -0.067868 -0.106357 0.075971
3.37846 20.06160 7.08692 -0.024118 0.032238 0.025114
4.39483 19.82029 5.82887 0.083564 0.145848 -0.100987
-----------------------------------------------------------------------------------
total drift: 0.017991 -0.008572 -0.019773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2725479720 eV
energy without entropy= -444.2538135872 energy(sigma->0) = -444.26630318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.923 0.060 1.707
3 0.724 0.925 0.057 1.706
4 0.723 0.930 0.062 1.716
5 0.704 0.930 0.168 1.801
6 0.709 0.931 0.152 1.793
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.627 0.950 0.477 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.929 0.062 1.714
14 0.725 0.924 0.057 1.706
15 0.724 0.921 0.060 1.704
16 0.710 0.929 0.152 1.790
17 0.707 0.946 0.185 1.837
18 0.725 0.920 0.056 1.701
19 0.706 0.918 0.149 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.928 0.061 1.713
26 0.705 0.922 0.166 1.793
27 0.709 0.930 0.153 1.792
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.722
31 0.706 0.917 0.148 1.772
32 0.725 0.926 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.936 0.154 1.800
37 0.705 0.925 0.171 1.802
38 0.724 0.925 0.057 1.706
39 0.706 0.918 0.149 1.772
40 0.724 0.922 0.056 1.703
41 0.706 0.916 0.148 1.770
42 0.629 0.963 0.492 2.084
43 1.236 2.975 0.005 4.216
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.247 2.933 0.010 4.190
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.983 0.005 4.224
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 0.138 0.006 0.000 0.144
63 0.134 0.004 0.000 0.138
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 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.141 0.004 0.000 0.145
74 0.960 2.263 0.008 3.231
75 1.472 3.755 0.005 5.232
76 1.474 3.746 0.006 5.226
77 1.474 3.751 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.503 3.557 0.004 5.064
80 1.505 3.547 0.004 5.055
--------------------------------------------------
tot 61.81 110.44 5.04 177.30
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 766.466
User time (sec): 764.778
System time (sec): 1.688
Elapsed time (sec): 766.508
Maximum memory used (kb): 1595772.
Average memory used (kb): N/A
Minor page faults: 177039
Major page faults: 0
Voluntary context switches: 7891