./neb0_image02_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 2024.09.20 00:31:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 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 2.33 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36
7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.525- 76 1.60 78 1.62 43 1.62 74 1.69
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 2.36 15 2.36 1 2.36
14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 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 15 2.38 38 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 0.349 0.385 0.444- 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 2 2.36 24 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.598 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.356 0.592 0.520- 11 1.62 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
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 0.047- 62 1.01 36 1.68
48 0.119 0.598 0.749- 63 0.98 17 1.66
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 0.523- 66 0.98 5 1.66
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 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.594 0.744- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 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 0.594 0.106- 47 1.01
63 0.020 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 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 0.451 0.724 0.643- 74 1.04
74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.800 0.674 0.720- 42 1.61
76 0.379 0.680 0.393- 11 1.60
77 0.560 0.680 0.879- 42 1.60
78 0.129 0.668 0.542- 11 1.62
79 0.445 0.792 0.650- 80 1.63
80 0.576 0.785 0.533- 79 1.63
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848350350 0.307068810 0.063310410
0.848357410 0.385180790 0.444840550
0.098217980 0.306959960 0.193150210
0.098067160 0.383111710 0.318188240
0.854664790 0.540767490 0.435749160
0.103041680 0.537159430 0.308046550
0.850584020 0.458421960 0.064755400
0.844878190 0.229170320 0.442093820
0.099441330 0.458177120 0.193115260
0.094793940 0.228468200 0.314168440
0.335771930 0.656162750 0.525495340
0.848695250 0.307610610 0.564521890
0.849423430 0.383508100 0.938953330
0.098752130 0.307954000 0.693446080
0.099270680 0.385965230 0.812215880
0.851277870 0.537241450 0.949255990
0.101048700 0.541129230 0.824020460
0.849953960 0.463923510 0.562982060
0.844931380 0.228445190 0.942627300
0.098764180 0.464796780 0.693401200
0.095012010 0.229263250 0.814920190
0.348230930 0.306929660 0.063325680
0.348653030 0.384934290 0.444185070
0.598285890 0.307030270 0.193089800
0.598994090 0.383308030 0.317732670
0.354428390 0.538758270 0.432865810
0.605918790 0.537580140 0.308208550
0.349862290 0.457895700 0.066726220
0.344914010 0.229071790 0.441987870
0.601367040 0.458539600 0.192775640
0.594897040 0.228514410 0.314122370
0.348549020 0.307461830 0.564326810
0.348868510 0.383419840 0.939365990
0.598548650 0.307621000 0.693286530
0.599106910 0.385358310 0.812670370
0.349440040 0.536403560 0.951488210
0.598327760 0.538474400 0.825436640
0.348858380 0.463295100 0.563608250
0.344870750 0.228348750 0.942751070
0.599672820 0.463571380 0.692502990
0.594831480 0.229095910 0.814950320
0.599339050 0.657606210 0.743529270
0.356432820 0.592367300 0.519875710
0.111053050 0.589635970 0.212479760
0.334028940 0.177832380 0.541357260
0.083829980 0.176773880 0.216049890
0.362198370 0.588723710 0.046895070
0.119121220 0.597930160 0.749179630
0.333927150 0.176728620 0.041052430
0.084092150 0.178302600 0.714755380
0.847995980 0.594536730 0.522611490
0.613997250 0.589609960 0.211743910
0.833927750 0.177962760 0.541552460
0.584004470 0.176800020 0.216037780
0.861609130 0.589804620 0.044401890
0.592725600 0.593512940 0.744256660
0.833997690 0.176829380 0.040951350
0.583978840 0.178111980 0.714877830
0.011384360 0.593368110 0.152070880
0.933194240 0.174701600 0.601734840
0.182780790 0.173310800 0.155835900
0.261983570 0.593524110 0.106272580
0.019831100 0.621775750 0.739036190
0.932888480 0.173392890 0.101235430
0.183443200 0.174870470 0.654686010
0.940138400 0.621456130 0.517986650
0.512872020 0.593486520 0.152547930
0.433272720 0.174528260 0.601522040
0.682907380 0.173385110 0.155771510
0.761627630 0.593833860 0.104630410
0.432873790 0.173347320 0.101308930
0.683318560 0.174821080 0.654753280
0.450696520 0.723731310 0.642641550
0.457855190 0.682672300 0.639175250
0.800017400 0.673686270 0.719690330
0.378530820 0.680334030 0.392934130
0.560239400 0.679698680 0.878858220
0.129114050 0.668206080 0.541532600
0.444606030 0.792283840 0.650419990
0.576283300 0.784852410 0.533334380
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)
0.84835035 0.30706881 0.06331041
0.84835741 0.38518079 0.44484055
0.09821798 0.30695996 0.19315021
0.09806716 0.38311171 0.31818824
0.85466479 0.54076749 0.43574916
0.10304168 0.53715943 0.30804655
0.85058402 0.45842196 0.06475540
0.84487819 0.22917032 0.44209382
0.09944133 0.45817712 0.19311526
0.09479394 0.22846820 0.31416844
0.33577193 0.65616275 0.52549534
0.84869525 0.30761061 0.56452189
0.84942343 0.38350810 0.93895333
0.09875213 0.30795400 0.69344608
0.09927068 0.38596523 0.81221588
0.85127787 0.53724145 0.94925599
0.10104870 0.54112923 0.82402046
0.84995396 0.46392351 0.56298206
0.84493138 0.22844519 0.94262730
0.09876418 0.46479678 0.69340120
0.09501201 0.22926325 0.81492019
0.34823093 0.30692966 0.06332568
0.34865303 0.38493429 0.44418507
0.59828589 0.30703027 0.19308980
0.59899409 0.38330803 0.31773267
0.35442839 0.53875827 0.43286581
0.60591879 0.53758014 0.30820855
0.34986229 0.45789570 0.06672622
0.34491401 0.22907179 0.44198787
0.60136704 0.45853960 0.19277564
0.59489704 0.22851441 0.31412237
0.34854902 0.30746183 0.56432681
0.34886851 0.38341984 0.93936599
0.59854865 0.30762100 0.69328653
0.59910691 0.38535831 0.81267037
0.34944004 0.53640356 0.95148821
0.59832776 0.53847440 0.82543664
0.34885838 0.46329510 0.56360825
0.34487075 0.22834875 0.94275107
0.59967282 0.46357138 0.69250299
0.59483148 0.22909591 0.81495032
0.59933905 0.65760621 0.74352927
0.35643282 0.59236730 0.51987571
0.11105305 0.58963597 0.21247976
0.33402894 0.17783238 0.54135726
0.08382998 0.17677388 0.21604989
0.36219837 0.58872371 0.04689507
0.11912122 0.59793016 0.74917963
0.33392715 0.17672862 0.04105243
0.08409215 0.17830260 0.71475538
0.84799598 0.59453673 0.52261149
0.61399725 0.58960996 0.21174391
0.83392775 0.17796276 0.54155246
0.58400447 0.17680002 0.21603778
0.86160913 0.58980462 0.04440189
0.59272560 0.59351294 0.74425666
0.83399769 0.17682938 0.04095135
0.58397884 0.17811198 0.71487783
0.01138436 0.59336811 0.15207088
0.93319424 0.17470160 0.60173484
0.18278079 0.17331080 0.15583590
0.26198357 0.59352411 0.10627258
0.01983110 0.62177575 0.73903619
0.93288848 0.17339289 0.10123543
0.18344320 0.17487047 0.65468601
0.94013840 0.62145613 0.51798665
0.51287202 0.59348652 0.15254793
0.43327272 0.17452826 0.60152204
0.68290738 0.17338511 0.15577151
0.76162763 0.59383386 0.10463041
0.43287379 0.17334732 0.10130893
0.68331856 0.17482108 0.65475328
0.45069652 0.72373131 0.64264155
0.45785519 0.68267230 0.63917525
0.80001740 0.67368627 0.71969033
0.37853082 0.68033403 0.39293413
0.56023940 0.67969868 0.87885822
0.12911405 0.66820608 0.54153260
0.44460603 0.79228384 0.65041999
0.57628330 0.78485241 0.53333438
position of ions in cartesian coordinates (Angst):
6.50099357 7.77688610 0.68611137
6.50104767 9.75516572 4.82085270
0.75265420 7.77412934 2.09321904
0.75149845 9.70276379 3.44828869
6.54938175 13.69558561 4.72232694
0.78961870 13.60420716 3.33838055
6.51811040 11.61008624 0.70177111
6.47438606 5.80401336 4.79108567
0.76202886 11.60388538 2.09284028
0.72641544 5.78623133 3.40472507
2.57305388 16.61810904 5.69492963
6.50363657 7.79060783 6.11787050
6.50921669 9.71280284 10.17568137
0.75674745 7.79930459 7.51505546
0.76072115 9.77503261 8.80219467
6.52342745 13.60628441 10.28733397
0.77434629 13.70474710 8.93012397
6.51328219 11.74941960 6.10118296
6.47479366 5.78564857 10.21549713
0.75683979 11.77153621 7.51456909
0.72808653 5.80636692 8.83150198
2.66852844 7.77336196 0.68627686
2.67176303 9.74892282 4.81374909
4.58472460 7.77591002 2.09256437
4.59015161 9.70773583 3.44335156
2.71602020 13.64469970 4.69107933
4.64321628 13.61486214 3.34013619
2.68102971 11.59675808 0.72312939
2.64311055 5.80151797 4.78993746
4.60833576 11.61306562 2.08915973
4.55875551 5.78740165 3.40422580
2.67096600 7.78683980 6.11575636
2.67341428 9.71056755 10.18015347
4.58673816 7.79087097 7.51332638
4.59101616 9.75966163 8.80712009
2.67779397 13.58506384 10.31152512
4.58504546 13.63751035 8.94547148
2.67333665 11.73350436 6.10796914
2.64277904 5.78320611 10.21683846
4.59535279 11.74050148 7.50483495
4.55825311 5.80212884 8.83182850
4.59279507 16.65466640 8.05782002
2.73138034 15.00241271 5.63402824
0.85101063 14.93323850 2.30269840
2.55969717 4.50381842 5.86682938
0.64239752 4.47701064 2.34138883
2.77556233 14.91013442 0.50821407
0.91283782 15.14329882 8.11905444
2.55891714 4.47586438 0.44489586
0.64440655 4.51572731 7.74598989
6.49827799 15.05735613 5.66367660
4.70512233 14.93257977 2.29472381
6.39047174 4.50712045 5.86894481
4.47528465 4.47767267 2.34125759
6.60259692 14.93750977 0.48119483
4.54211555 15.03142742 8.06570293
6.39100770 4.47841624 0.44380043
4.47508825 4.51089963 7.74731691
0.08723949 15.02775943 1.64803166
7.15116078 4.42452766 6.52115691
1.40066747 4.38930398 1.68883417
2.00760630 15.03171031 1.15170358
0.15196770 15.74721700 8.00912734
7.14881771 4.39138301 1.09711468
1.40574359 4.42880450 7.09500251
7.20437457 15.73912224 5.61355600
3.93018958 15.03075830 1.65320158
3.32021218 4.42013762 6.51885074
5.23318754 4.39118597 1.68813635
5.83642869 15.03955511 1.13390696
3.31715514 4.39022890 1.09791121
5.23633846 4.42755364 7.09573153
3.45373250 18.32936390 6.96447356
3.50859011 17.28949520 6.92690837
6.13061334 17.06191321 7.79947123
2.90071953 17.23027571 4.25832933
4.29317055 17.21418471 9.52441503
0.98941388 16.92312082 5.86872958
3.40706047 20.06553899 7.04877054
4.41611656 19.87732911 5.77988334
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2346
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096654E+04 (-0.1159967E+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 = 22042.83542726
-Hartree energ DENC = -36225.75292167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78733178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02348566
eigenvalues EBANDS = -530.32679990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.65387602 eV
energy without entropy = 2096.63039036 energy(sigma->0) = 2096.64604747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236048E+04 (-0.2149172E+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 = 22042.83542726
-Hartree energ DENC = -36225.75292167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78733178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00339212
eigenvalues EBANDS = -2766.35492686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.39434448 eV
energy without entropy = -139.39773660 energy(sigma->0) = -139.39547518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3222936E+03 (-0.3186784E+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 = 22042.83542726
-Hartree energ DENC = -36225.75292167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78733178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02510180
eigenvalues EBANDS = -3088.67023751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.68794545 eV
energy without entropy = -461.71304725 energy(sigma->0) = -461.69631272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1374393E+02 (-0.1344111E+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 = 22042.83542726
-Hartree energ DENC = -36225.75292167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78733178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01499761
eigenvalues EBANDS = -3102.37406685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43187419 eV
energy without entropy = -475.41687658 energy(sigma->0) = -475.42687499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2132
total energy-change (2. order) :-0.5382552E+00 (-0.5379449E+00)
number of electron 325.9999615 magnetization
augmentation part 12.3594979 magnetization
Broyden mixing:
rms(total) = 0.43450E+01 rms(broyden)= 0.43419E+01
rms(prec ) = 0.45519E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36225.75292167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78733178
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01902538
eigenvalues EBANDS = -3102.90829427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.97012939 eV
energy without entropy = -475.95110401 energy(sigma->0) = -475.96378759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1832099E+02 (-0.1997639E+02)
number of electron 325.9999693 magnetization
augmentation part 7.8818731 magnetization
Broyden mixing:
rms(total) = 0.41223E+01 rms(broyden)= 0.41204E+01
rms(prec ) = 0.45214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
0.5382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36611.92801092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16232473
PAW double counting = 19963.88201206 -19295.53226963
entropy T*S EENTRO = 0.02427299
eigenvalues EBANDS = -2718.97476807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.64913737 eV
energy without entropy = -457.67341036 energy(sigma->0) = -457.65722837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5773762E+01 (-0.4189577E+01)
number of electron 325.9999655 magnetization
augmentation part 9.5992488 magnetization
Broyden mixing:
rms(total) = 0.21919E+01 rms(broyden)= 0.21893E+01
rms(prec ) = 0.23322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
1.1616 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36651.34497637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55799937
PAW double counting = 23584.70915998 -22914.31614777
entropy T*S EENTRO = -0.02192896
eigenvalues EBANDS = -2674.17678336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.87537563 eV
energy without entropy = -451.85344667 energy(sigma->0) = -451.86806598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6490546E+01 (-0.9886729E+00)
number of electron 325.9999674 magnetization
augmentation part 9.1362139 magnetization
Broyden mixing:
rms(total) = 0.11108E+01 rms(broyden)= 0.11032E+01
rms(prec ) = 0.11335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
1.3885 0.9024 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36695.39328029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39272292
PAW double counting = 29100.79016871 -28431.33073292
entropy T*S EENTRO = -0.01603649
eigenvalues EBANDS = -2627.54497347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38483006 eV
energy without entropy = -445.36879357 energy(sigma->0) = -445.37948457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6484720E+00 (-0.4877121E+00)
number of electron 325.9999683 magnetization
augmentation part 9.1684479 magnetization
Broyden mixing:
rms(total) = 0.66419E+00 rms(broyden)= 0.66207E+00
rms(prec ) = 0.68236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
1.7238 0.3669 0.8233 0.8233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36722.01466540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.34628976
PAW double counting = 32284.89903185 -31615.63871629
entropy T*S EENTRO = -0.01802932
eigenvalues EBANDS = -2603.02757014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73635806 eV
energy without entropy = -444.71832874 energy(sigma->0) = -444.73034829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.3141817E+00 (-0.8402303E-01)
number of electron 325.9999678 magnetization
augmentation part 9.1346149 magnetization
Broyden mixing:
rms(total) = 0.32561E+00 rms(broyden)= 0.32439E+00
rms(prec ) = 0.33432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.2602 1.1041 1.1041 0.3644 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36741.06789461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.42511828
PAW double counting = 33997.91040517 -33328.69721713
entropy T*S EENTRO = -0.02114734
eigenvalues EBANDS = -2585.68874214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42217631 eV
energy without entropy = -444.40102897 energy(sigma->0) = -444.41512720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2877791E-01 (-0.3175696E-01)
number of electron 325.9999677 magnetization
augmentation part 9.1784622 magnetization
Broyden mixing:
rms(total) = 0.11424E+00 rms(broyden)= 0.11314E+00
rms(prec ) = 0.12894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
2.2629 1.2695 0.3642 0.9318 0.9318 0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36757.71002307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07489212
PAW double counting = 35145.88517324 -34476.50948529
entropy T*S EENTRO = -0.02985789
eigenvalues EBANDS = -2570.82139898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39339840 eV
energy without entropy = -444.36354051 energy(sigma->0) = -444.38344577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7915886E-02 (-0.1925477E-01)
number of electron 325.9999683 magnetization
augmentation part 9.0604284 magnetization
Broyden mixing:
rms(total) = 0.19759E+00 rms(broyden)= 0.19611E+00
rms(prec ) = 0.21111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
2.2558 1.9735 0.3632 0.8113 0.8113 0.7033 0.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36756.37804019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20380749
PAW double counting = 35127.44116455 -34458.00874090
entropy T*S EENTRO = -0.02503567
eigenvalues EBANDS = -2572.35177104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40131428 eV
energy without entropy = -444.37627862 energy(sigma->0) = -444.39296906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1605749E-01 (-0.2880288E-01)
number of electron 325.9999678 magnetization
augmentation part 9.1732631 magnetization
Broyden mixing:
rms(total) = 0.81413E-01 rms(broyden)= 0.79021E-01
rms(prec ) = 0.89900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
2.3284 2.3284 0.9638 0.9638 0.8933 0.6375 0.3617 0.4229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36757.44498711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20630207
PAW double counting = 35006.49985087 -34336.94358797
entropy T*S EENTRO = -0.02493622
eigenvalues EBANDS = -2571.39519990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38525679 eV
energy without entropy = -444.36032057 energy(sigma->0) = -444.37694472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2319296E-02 (-0.1162854E-02)
number of electron 325.9999679 magnetization
augmentation part 9.1637450 magnetization
Broyden mixing:
rms(total) = 0.32643E-01 rms(broyden)= 0.32567E-01
rms(prec ) = 0.37458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1155
2.4063 2.1881 1.3613 0.9250 0.9250 0.7731 0.6580 0.3621 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36757.31749185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25385535
PAW double counting = 34923.49338726 -34253.90886804
entropy T*S EENTRO = -0.01886719
eigenvalues EBANDS = -2571.60689310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38757609 eV
energy without entropy = -444.36870890 energy(sigma->0) = -444.38128703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2631664E-02 (-0.2401581E-03)
number of electron 325.9999679 magnetization
augmentation part 9.1521169 magnetization
Broyden mixing:
rms(total) = 0.14104E-01 rms(broyden)= 0.13921E-01
rms(prec ) = 0.17392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
2.6226 1.9679 1.7537 0.9857 0.9857 1.0601 0.6842 0.6842 0.3621 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36758.61417231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35246134
PAW double counting = 34949.15896632 -34279.59718270
entropy T*S EENTRO = -0.01894366
eigenvalues EBANDS = -2570.38863821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39020775 eV
energy without entropy = -444.37126409 energy(sigma->0) = -444.38389320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3088045E-02 (-0.1511210E-03)
number of electron 325.9999680 magnetization
augmentation part 9.1403445 magnetization
Broyden mixing:
rms(total) = 0.11669E-01 rms(broyden)= 0.11372E-01
rms(prec ) = 0.13237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.7618 2.2215 2.0685 0.8975 0.8975 1.0018 1.0018 0.8180 0.6580 0.3621
0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36759.35848702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39847115
PAW double counting = 34952.09332268 -34282.53074119
entropy T*S EENTRO = -0.01986279
eigenvalues EBANDS = -2569.69330010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39329580 eV
energy without entropy = -444.37343301 energy(sigma->0) = -444.38667487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2168473E-02 (-0.4426849E-04)
number of electron 325.9999680 magnetization
augmentation part 9.1423541 magnetization
Broyden mixing:
rms(total) = 0.57082E-02 rms(broyden)= 0.57048E-02
rms(prec ) = 0.71690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
3.1899 2.4244 2.0646 1.0460 1.0460 0.9925 0.9925 1.0016 0.7221 0.6712
0.3621 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36759.73061230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40223206
PAW double counting = 34932.73166039 -34263.16908441
entropy T*S EENTRO = -0.01963158
eigenvalues EBANDS = -2569.32732989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39546427 eV
energy without entropy = -444.37583269 energy(sigma->0) = -444.38892041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2073128E-02 (-0.4229850E-04)
number of electron 325.9999680 magnetization
augmentation part 9.1434339 magnetization
Broyden mixing:
rms(total) = 0.58634E-02 rms(broyden)= 0.58535E-02
rms(prec ) = 0.66921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
3.6031 2.4830 2.1853 1.2912 1.2912 0.9512 0.9512 0.8873 0.8873 0.7334
0.6676 0.3621 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36759.96916216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40133781
PAW double counting = 34920.49355962 -34250.92899623
entropy T*S EENTRO = -0.01979698
eigenvalues EBANDS = -2569.09178092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39753740 eV
energy without entropy = -444.37774042 energy(sigma->0) = -444.39093840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1951841E-02 (-0.3650683E-04)
number of electron 325.9999680 magnetization
augmentation part 9.1472149 magnetization
Broyden mixing:
rms(total) = 0.31118E-02 rms(broyden)= 0.30717E-02
rms(prec ) = 0.35543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
3.9052 2.5237 2.3577 1.3434 1.3434 1.0762 1.0762 0.9531 0.9531 0.9866
0.3621 0.7362 0.6664 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.22585538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39624079
PAW double counting = 34918.11858073 -34248.55128793
entropy T*S EENTRO = -0.01947769
eigenvalues EBANDS = -2568.83499123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39948924 eV
energy without entropy = -444.38001155 energy(sigma->0) = -444.39299667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7184360E-03 (-0.1040514E-04)
number of electron 325.9999680 magnetization
augmentation part 9.1466727 magnetization
Broyden mixing:
rms(total) = 0.18558E-02 rms(broyden)= 0.18523E-02
rms(prec ) = 0.20897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
4.3538 2.7356 2.5716 1.5588 1.1815 1.1815 1.0363 0.9491 0.9491 0.8553
0.8553 0.3621 0.7092 0.6728 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.40393022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39938415
PAW double counting = 34924.92831252 -34255.36069979
entropy T*S EENTRO = -0.01958121
eigenvalues EBANDS = -2568.66099460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40020767 eV
energy without entropy = -444.38062647 energy(sigma->0) = -444.39368061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4123721E-03 (-0.5220810E-05)
number of electron 325.9999680 magnetization
augmentation part 9.1471163 magnetization
Broyden mixing:
rms(total) = 0.26448E-02 rms(broyden)= 0.26352E-02
rms(prec ) = 0.29334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
5.1954 2.6621 2.6621 1.6270 1.0861 1.0861 1.1575 1.1575 1.0151 1.0151
0.3621 0.4397 0.8880 0.8880 0.6672 0.7299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.55928192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40128310
PAW double counting = 34930.89557513 -34261.32839597
entropy T*S EENTRO = -0.01944339
eigenvalues EBANDS = -2568.50765846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40062005 eV
energy without entropy = -444.38117665 energy(sigma->0) = -444.39413891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1870290E-03 (-0.2039320E-05)
number of electron 325.9999680 magnetization
augmentation part 9.1464011 magnetization
Broyden mixing:
rms(total) = 0.12262E-02 rms(broyden)= 0.12217E-02
rms(prec ) = 0.13583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
5.4093 2.8685 2.3916 2.0488 1.3819 1.3819 1.0466 1.0466 0.9897 0.9897
0.3621 0.4397 0.8355 0.8355 0.8994 0.6702 0.7097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.62044474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40252879
PAW double counting = 34932.04736163 -34262.48091229
entropy T*S EENTRO = -0.01952385
eigenvalues EBANDS = -2568.44711809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40080707 eV
energy without entropy = -444.38128323 energy(sigma->0) = -444.39429913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1128739E-03 (-0.1766661E-05)
number of electron 325.9999680 magnetization
augmentation part 9.1463450 magnetization
Broyden mixing:
rms(total) = 0.12782E-02 rms(broyden)= 0.12778E-02
rms(prec ) = 0.13932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
6.1030 2.9526 2.2829 2.2829 1.4202 1.4202 1.1276 1.1276 0.3621 0.9597
0.9597 0.4397 0.9481 0.9481 0.9735 0.8648 0.6692 0.7141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.62585752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40031109
PAW double counting = 34930.66783259 -34261.10138363
entropy T*S EENTRO = -0.01952910
eigenvalues EBANDS = -2568.43959484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40091995 eV
energy without entropy = -444.38139084 energy(sigma->0) = -444.39441025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.6898966E-04 (-0.6753254E-06)
number of electron 325.9999680 magnetization
augmentation part 9.1461998 magnetization
Broyden mixing:
rms(total) = 0.57826E-03 rms(broyden)= 0.57578E-03
rms(prec ) = 0.64243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
6.7745 3.0823 2.4881 2.4881 1.2178 1.2178 1.1962 1.1962 1.2032 1.2032
1.0167 1.0167 0.3621 0.4397 0.8703 0.8703 0.7879 0.7124 0.6691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.65186410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40032914
PAW double counting = 34930.68192950 -34261.11511622
entropy T*S EENTRO = -0.01955667
eigenvalues EBANDS = -2568.41401205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40098894 eV
energy without entropy = -444.38143227 energy(sigma->0) = -444.39447005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5391403E-04 (-0.9510978E-06)
number of electron 325.9999680 magnetization
augmentation part 9.1458973 magnetization
Broyden mixing:
rms(total) = 0.43528E-03 rms(broyden)= 0.42909E-03
rms(prec ) = 0.46470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
7.0262 3.2140 2.4283 2.4283 1.6566 1.1320 1.1320 1.2972 1.2972 0.3621
0.9774 0.9774 0.4397 0.9730 0.9730 1.0331 0.8380 0.8380 0.6703 0.7070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.68543199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40128682
PAW double counting = 34931.12141574 -34261.55478075
entropy T*S EENTRO = -0.01959259
eigenvalues EBANDS = -2568.38124154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40104285 eV
energy without entropy = -444.38145026 energy(sigma->0) = -444.39451199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1519056E-04 (-0.1886989E-06)
number of electron 325.9999680 magnetization
augmentation part 9.1458591 magnetization
Broyden mixing:
rms(total) = 0.26023E-03 rms(broyden)= 0.25974E-03
rms(prec ) = 0.29251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
7.1787 3.1967 2.6152 2.3709 1.5464 1.5464 1.2058 1.2058 1.5901 0.3621
1.0103 1.0103 1.0977 1.0977 0.4397 0.9811 0.8760 0.8760 0.8450 0.6694
0.7123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.69584120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40162556
PAW double counting = 34931.20386896 -34261.63773888
entropy T*S EENTRO = -0.01959453
eigenvalues EBANDS = -2568.37067943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40105804 eV
energy without entropy = -444.38146351 energy(sigma->0) = -444.39452653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2145724E-04 (-0.5103843E-06)
number of electron 325.9999680 magnetization
augmentation part 9.1459332 magnetization
Broyden mixing:
rms(total) = 0.43195E-03 rms(broyden)= 0.43119E-03
rms(prec ) = 0.45228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
7.3582 3.4279 2.7657 2.3271 1.6195 1.6195 1.1143 1.1143 1.3004 1.3004
1.3327 0.3621 0.4397 0.9900 0.9900 1.0001 1.0001 0.8810 0.8810 0.6696
0.7101 0.7857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.70608841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40168759
PAW double counting = 34930.73074190 -34261.16474499
entropy T*S EENTRO = -0.01957993
eigenvalues EBANDS = -2568.36039714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40107950 eV
energy without entropy = -444.38149957 energy(sigma->0) = -444.39455286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8047384E-05 (-0.1567219E-06)
number of electron 325.9999680 magnetization
augmentation part 9.1459332 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.83542726
-Hartree energ DENC = -36760.71016237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40151782
PAW double counting = 34930.61436072 -34261.04793459
entropy T*S EENTRO = -0.01957459
eigenvalues EBANDS = -2568.35659601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40108755 eV
energy without entropy = -444.38151295 energy(sigma->0) = -444.39456268
--------------------------------------------------------------------------------------------------------
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 -89.7371 7 -89.4565 8 -89.9283 9 -89.4556 10 -89.9201
11 -90.5492 12 -89.5566 13 -89.5994 14 -89.5641 15 -89.6417
16 -89.7185 17 -89.7223 18 -89.5668 19 -89.9198 20 -89.5790
21 -89.9300 22 -89.5803 23 -89.6349 24 -89.5828 25 -89.5954
26 -89.8609 27 -89.7060 28 -89.4316 29 -89.9283 30 -89.4490
31 -89.9213 32 -89.5593 33 -89.5979 34 -89.5596 35 -89.6388
36 -89.6684 37 -89.8409 38 -89.5929 39 -89.9188 40 -89.5988
41 -89.9262 42 -90.4917 43 -76.5746 44 -76.5821 45 -76.7209
46 -76.7253 47 -76.5101 48 -76.3344 49 -76.7252 50 -76.7244
51 -76.2845 52 -76.5290 53 -76.7197 54 -76.7258 55 -76.5613
56 -76.5412 57 -76.7259 58 -76.7190 59 -39.7890 60 -40.0303
61 -40.0615 62 -39.7391 63 -40.2452 64 -40.0604 65 -40.0310
66 -40.1140 67 -39.7092 68 -40.0339 69 -40.0620 70 -39.7294
71 -40.0606 72 -40.0276 73 -38.5794 74 -68.3970 75 -80.8402
76 -80.5706 77 -80.5806 78 -81.0392 79 -79.9682 80 -79.6898
E-fermi : -0.5504 XC(G=0): -5.5574 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4074 -0.00000
201 3.4329 -0.00000
202 3.4365 -0.00000
203 3.4523 -0.00000
204 3.4573 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3003 2.00000
2 -25.1655 2.00000
3 -24.6327 2.00000
4 -24.5883 2.00000
5 -24.1145 2.00000
6 -21.3037 2.00000
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9 -21.2696 2.00000
10 -21.1889 2.00000
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20 -20.5338 2.00000
21 -20.3798 2.00000
22 -20.3469 2.00000
23 -16.4483 2.00000
24 -11.5874 2.00000
25 -11.5771 2.00000
26 -10.9920 2.00000
27 -10.9457 2.00000
28 -10.7846 2.00000
29 -10.6919 2.00000
30 -10.5855 2.00000
31 -10.5689 2.00000
32 -10.5417 2.00000
33 -10.4037 2.00000
34 -10.3396 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6330 2.00000
4 -24.5885 2.00000
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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
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 28001.62358-33464.91193 27506.05820 96.67144 -108.14203 -150.56096
Hartree 32436.47067-27195.30165 31519.50215 84.84159 -107.61497 -94.61216
E(xc) -1327.95017 -1329.53843 -1327.35616 0.09027 0.00536 -0.20052
Local -64688.43824 56382.11452-63252.01847 -194.52898 219.54250 221.58907
n-local 896.93968 907.51054 909.56253 -2.43941 1.44889 0.13322
augment -25.89218 -17.40794 -26.42749 1.22823 -0.75428 5.22142
Kinetic 4559.43557 4555.57999 4506.32160 13.90385 -5.13810 17.05541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2544265 -17.3982394 -19.8009876 -0.2330129 -0.6526303 -1.3745125
in kB -2.4790828 -13.2532340 -15.0835448 -0.1774993 -0.4971458 -1.0470448
external PRESSURE = -10.2719539 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.834E+00 -.471E+01 -.256E-04 0.191E-04 -.548E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 -.264E-04 0.146E-03 0.784E-04
0.127E+02 -.141E+03 -.133E+02 -.130E+02 0.148E+03 0.135E+02 0.339E+00 -.668E+01 -.231E+00 -.767E-04 -.546E-03 0.138E-03
0.184E+02 -.485E+03 -.236E+02 -.190E+02 0.482E+03 0.244E+02 0.623E+00 0.323E+01 -.780E+00 -.112E-03 -.152E-02 0.257E-03
-.206E+03 -.755E+03 -.500E+02 0.248E+03 0.769E+03 0.420E+02 -.412E+02 -.142E+02 0.798E+01 0.311E-03 -.127E-02 0.589E-04
-.437E+02 -.766E+03 0.328E+03 0.540E+02 0.785E+03 -.370E+03 -.103E+02 -.196E+02 0.428E+02 -.541E-04 -.153E-02 -.133E-03
0.478E+02 -.785E+03 -.323E+03 -.571E+02 0.803E+03 0.366E+03 0.932E+01 -.174E+02 -.435E+02 0.111E-04 -.995E-03 0.815E-04
0.195E+03 -.744E+03 0.536E+02 -.235E+03 0.756E+03 -.481E+02 0.401E+02 -.121E+02 -.558E+01 -.404E-03 -.141E-02 0.369E-03
0.155E+03 -.750E+03 -.201E+03 -.165E+03 0.758E+03 0.213E+03 0.927E+01 -.853E+01 -.117E+02 -.234E-02 0.589E-03 0.376E-02
-.188E+03 -.684E+03 0.251E+03 0.198E+03 0.684E+03 -.264E+03 -.103E+02 -.215E+00 0.129E+02 0.189E-02 -.428E-03 -.217E-02
-----------------------------------------------------------------------------------------------
-.696E+02 0.147E+01 0.613E+01 0.227E-12 -.114E-12 -.114E-12 0.696E+02 -.144E+01 -.614E+01 -.855E-03 -.172E-01 0.254E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50099 7.77689 0.68611 -0.000347 -0.011521 0.007325
6.50105 9.75517 4.82085 0.001264 -0.004452 0.009015
0.75265 7.77413 2.09322 0.000857 -0.009143 -0.006587
0.75150 9.70276 3.44829 0.003918 -0.016763 0.000531
6.54938 13.69559 4.72233 -0.013114 -0.025796 -0.011278
0.78962 13.60421 3.33838 -0.014636 0.001571 -0.005369
6.51811 11.61009 0.70177 -0.004419 -0.001714 0.014432
6.47439 5.80401 4.79109 0.002482 -0.002729 -0.000272
0.76203 11.60389 2.09284 0.006596 0.012521 0.004258
0.72642 5.78623 3.40473 0.002875 -0.001273 0.000605
2.57305 16.61811 5.69493 0.023382 0.018051 0.028098
6.50364 7.79061 6.11787 -0.003137 -0.011749 -0.001884
6.50922 9.71280 10.17568 -0.003720 -0.015252 0.004528
0.75675 7.79930 7.51506 -0.000395 -0.006552 -0.003868
0.76072 9.77503 8.80219 0.006080 0.000033 -0.006594
6.52343 13.60628 10.28733 -0.008319 0.000102 0.004744
0.77435 13.70475 8.93012 -0.003707 -0.000214 0.005181
6.51328 11.74942 6.10118 0.001622 -0.004384 0.010882
6.47479 5.78565 10.21550 -0.000658 0.001197 0.001820
0.75684 11.77154 7.51457 0.007136 -0.006281 -0.005201
0.72809 5.80637 8.83150 0.000336 -0.002725 0.003013
2.66853 7.77336 0.68628 0.002076 -0.004268 0.011461
2.67176 9.74892 4.81375 0.001609 0.006789 0.017659
4.58472 7.77591 2.09256 0.003335 -0.008395 -0.007483
4.59015 9.70774 3.44335 -0.001603 -0.012486 -0.000987
2.71602 13.64470 4.69108 -0.000461 -0.018785 -0.007791
4.64322 13.61486 3.34014 0.004060 -0.002848 -0.007641
2.68103 11.59676 0.72313 0.002082 0.004153 -0.008471
2.64311 5.80152 4.78994 0.000728 -0.007269 -0.002684
4.60834 11.61307 2.08916 -0.014122 0.010091 0.020686
4.55876 5.78740 3.40423 0.002360 0.002583 -0.001028
2.67097 7.78684 6.11576 0.002380 0.000193 -0.002847
2.67341 9.71057 10.18015 0.003923 -0.009989 0.003343
4.58674 7.79087 7.51333 0.000536 -0.002105 0.004570
4.59102 9.75966 8.80712 -0.004714 -0.003122 -0.006393
2.67779 13.58506 10.31153 -0.008933 0.011256 0.005139
4.58505 13.63751 8.94547 0.002405 -0.046043 0.035251
2.67334 11.73350 6.10797 0.005136 -0.006906 0.013748
2.64278 5.78321 10.21684 0.003511 -0.000786 0.002363
4.59535 11.74050 7.50483 -0.005873 -0.001976 0.001276
4.55825 5.80213 8.83183 0.002605 -0.004682 0.001654
4.59280 16.65467 8.05782 -0.090540 0.023551 -0.053275
2.73138 15.00241 5.63403 0.024971 -0.019073 0.007199
0.85101 14.93324 2.30270 0.006296 -0.006500 0.011420
2.55970 4.50382 5.86683 0.002474 -0.001631 -0.001094
0.64240 4.47701 2.34139 0.000319 0.001621 0.000247
2.77556 14.91013 0.50821 0.007836 -0.015047 -0.006038
0.91284 15.14330 8.11905 -0.035868 0.013708 0.000200
2.55892 4.47586 0.44490 0.000733 0.000325 -0.000960
0.64441 4.51573 7.74599 0.000967 0.001319 0.001665
6.49828 15.05736 5.66368 0.053463 0.080155 -0.006913
4.70512 14.93258 2.29472 0.006361 -0.007790 0.014298
6.39047 4.50712 5.86894 0.001462 0.002171 -0.000311
4.47528 4.47767 2.34126 0.001915 0.006534 0.001076
6.60260 14.93751 0.48119 0.001035 -0.012309 -0.011073
4.54212 15.03143 8.06570 -0.012276 -0.001493 -0.047904
6.39101 4.47842 0.44380 0.001340 0.003127 -0.000589
4.47509 4.51090 7.74732 0.002342 -0.003389 0.002929
0.08724 15.02776 1.64803 -0.004902 -0.005795 0.011141
7.15116 4.42453 6.52116 0.001306 0.001489 -0.000353
1.40067 4.38930 1.68883 0.001652 0.002408 0.001851
2.00761 15.03171 1.15170 -0.001100 -0.014601 -0.002210
0.15197 15.74722 8.00913 -0.025417 -0.026168 0.012971
7.14882 4.39138 1.09711 0.001380 0.002888 -0.001567
1.40574 4.42880 7.09500 0.000898 0.003169 0.001628
7.20437 15.73912 5.61356 -0.089906 -0.074259 -0.003958
3.93019 15.03076 1.65320 -0.006217 0.000128 0.001167
3.32021 4.42014 6.51885 0.000999 0.001255 0.001583
5.23319 4.39119 1.68814 0.001111 0.001401 0.000865
5.83643 15.03956 1.13391 0.000638 -0.000412 0.001739
3.31716 4.39023 1.09791 0.000066 0.000383 -0.001104
5.23634 4.42755 7.09573 0.000820 -0.001083 0.000487
3.45373 18.32936 6.96447 0.000965 0.056078 -0.008710
3.50859 17.28950 6.92691 0.000721 -0.033951 0.037858
6.13061 17.06191 7.79947 0.014811 0.007124 0.013111
2.90072 17.23028 4.25833 0.021678 -0.000301 -0.008460
4.29317 17.21418 9.52442 0.009245 0.002487 -0.018775
0.98941 16.92312 5.86873 0.062456 0.035890 -0.036956
3.40706 20.06554 7.04877 0.009116 0.040339 -0.016285
4.41612 19.87733 5.77988 0.021720 0.117917 -0.022105
-----------------------------------------------------------------------------------
total drift: 0.039038 0.015942 -0.002440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4010875476 eV
energy without entropy= -444.3815129533 energy(sigma->0) = -444.39456268
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.061 1.710
3 0.724 0.926 0.057 1.706
4 0.723 0.933 0.062 1.718
5 0.704 0.926 0.164 1.795
6 0.709 0.929 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.725 0.942 0.060 1.727
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.066
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.926 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.929 0.151 1.790
17 0.705 0.925 0.163 1.792
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.717
26 0.704 0.920 0.166 1.790
27 0.710 0.927 0.151 1.788
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.932 0.152 1.793
37 0.704 0.921 0.168 1.793
38 0.724 0.921 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.956 0.487 2.071
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.980 0.005 4.220
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 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 0.145 0.004 0.000 0.149
74 0.959 2.264 0.008 3.231
75 1.472 3.753 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.755 0.005 5.231
79 1.503 3.558 0.004 5.064
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.42 5.01 177.25
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 758.851
User time (sec): 757.127
System time (sec): 1.724
Elapsed time (sec): 759.294
Maximum memory used (kb): 1579872.
Average memory used (kb): N/A
Minor page faults: 174710
Major page faults: 0
Voluntary context switches: 9050