./iterations/neb0_image05_iter25_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 13:44:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.857 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.323 0.657 0.521- 76 1.57 43 1.60 78 1.62 74 1.76
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 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.848 0.537 0.949- 55 1.69 37 2.35 17 2.36 7 2.36
17 0.099 0.543 0.824- 48 1.63 16 2.36 36 2.36 20 2.44
18 0.850 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.44
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.433- 43 1.67 27 2.35 6 2.36 38 2.39
27 0.607 0.539 0.309- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.352 0.459 0.068- 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 0.195- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.950- 47 1.69 37 2.34 28 2.35 17 2.36
37 0.597 0.540 0.825- 56 1.68 36 2.34 16 2.35 40 2.39
38 0.350 0.463 0.563- 40 2.37 20 2.37 23 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.608 0.660 0.741- 77 1.59 75 1.59 56 1.61 74 1.78
43 0.358 0.595 0.518- 11 1.60 26 1.67
44 0.112 0.590 0.211- 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 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.134 0.601 0.762- 63 0.98 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.529- 66 0.98 5 1.66
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 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 0.591 0.596 0.743- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.045 0.623 0.724- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.433 0.753 0.654- 79 0.90
74 0.479 0.686 0.619- 80 1.57 11 1.76 42 1.78
75 0.805 0.678 0.720- 42 1.59
76 0.343 0.677 0.384- 11 1.57
77 0.549 0.681 0.872- 42 1.59
78 0.124 0.669 0.565- 11 1.62
79 0.423 0.787 0.675- 73 0.90
80 0.583 0.721 0.523- 74 1.57
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)
0.848608630 0.307312660 0.063155820
0.849153200 0.385161810 0.444401170
0.098563820 0.307117480 0.192613300
0.098602820 0.383306310 0.317788550
0.856549370 0.541396500 0.436418370
0.102986820 0.537392760 0.307245770
0.847822980 0.458601210 0.066228590
0.845114540 0.229478270 0.442024130
0.099342980 0.458443780 0.191833260
0.094942570 0.228709840 0.314050760
0.322837300 0.656988760 0.520703580
0.849009040 0.307794970 0.564851670
0.849223410 0.383950200 0.939057610
0.098775110 0.308409770 0.693873080
0.099670850 0.386539730 0.812855680
0.848159750 0.537220070 0.948661670
0.099165590 0.542919020 0.823884260
0.850399490 0.463994220 0.562060860
0.845152140 0.228684690 0.942509310
0.099120080 0.464824570 0.691330000
0.095227590 0.229647350 0.815002180
0.348674640 0.307300180 0.063216060
0.349305520 0.384876230 0.443685160
0.598693990 0.307427080 0.192673330
0.599723090 0.383483060 0.318207720
0.353894750 0.539674840 0.432843730
0.606728750 0.538805500 0.309413650
0.351653580 0.458613000 0.067529540
0.345026710 0.229240270 0.441825990
0.600780250 0.459272920 0.195111670
0.595123530 0.228956500 0.314092120
0.348443250 0.307561170 0.564775690
0.349904060 0.384053260 0.939585420
0.598732270 0.308048650 0.693188020
0.599488910 0.386059730 0.812355360
0.348918230 0.536759350 0.950318750
0.596950280 0.539841480 0.824685580
0.350176660 0.463433450 0.563436060
0.345123700 0.228681260 0.942659970
0.600715320 0.464564430 0.691591490
0.595073200 0.229422600 0.814952890
0.607806250 0.659755720 0.740506660
0.358071870 0.594731880 0.517748330
0.111896390 0.589808450 0.211449770
0.334056840 0.177903480 0.540944410
0.083742980 0.177005540 0.215941140
0.363221730 0.588942130 0.046248600
0.134317850 0.600779330 0.762118980
0.333875970 0.177091500 0.041087350
0.084079250 0.178852730 0.714376190
0.854039350 0.593848830 0.529013400
0.613535160 0.590544290 0.212043650
0.833878010 0.178204890 0.541311080
0.584093670 0.177277940 0.215901530
0.862269180 0.589619940 0.044031780
0.591177990 0.596228830 0.742734870
0.833990840 0.177128130 0.041011260
0.583918290 0.178528180 0.714606410
0.012431900 0.593483830 0.150747640
0.933199020 0.174944740 0.601483990
0.182877470 0.173531320 0.155830340
0.262654880 0.593506490 0.105637210
0.044790170 0.622917840 0.724458890
0.933061670 0.173650920 0.101193480
0.183623000 0.175316020 0.654479930
0.944882890 0.620981770 0.522715080
0.513717160 0.593845620 0.151167860
0.433235760 0.174568750 0.601178100
0.683122270 0.173753620 0.155711660
0.762975140 0.593713780 0.104452760
0.433002040 0.173667180 0.101218420
0.683386580 0.175153340 0.654571960
0.433187740 0.752671980 0.654268650
0.479033990 0.686155500 0.618507440
0.804912850 0.677569750 0.719874810
0.343395860 0.676795640 0.384132290
0.549067770 0.681022280 0.872176080
0.124368260 0.669092610 0.565240820
0.422974790 0.787160600 0.674805040
0.582611060 0.720710010 0.522625600
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)
0.84860863 0.30731266 0.06315582
0.84915320 0.38516181 0.44440117
0.09856382 0.30711748 0.19261330
0.09860282 0.38330631 0.31778855
0.85654937 0.54139650 0.43641837
0.10298682 0.53739276 0.30724577
0.84782298 0.45860121 0.06622859
0.84511454 0.22947827 0.44202413
0.09934298 0.45844378 0.19183326
0.09494257 0.22870984 0.31405076
0.32283730 0.65698876 0.52070358
0.84900904 0.30779497 0.56485167
0.84922341 0.38395020 0.93905761
0.09877511 0.30840977 0.69387308
0.09967085 0.38653973 0.81285568
0.84815975 0.53722007 0.94866167
0.09916559 0.54291902 0.82388426
0.85039949 0.46399422 0.56206086
0.84515214 0.22868469 0.94250931
0.09912008 0.46482457 0.69133000
0.09522759 0.22964735 0.81500218
0.34867464 0.30730018 0.06321606
0.34930552 0.38487623 0.44368516
0.59869399 0.30742708 0.19267333
0.59972309 0.38348306 0.31820772
0.35389475 0.53967484 0.43284373
0.60672875 0.53880550 0.30941365
0.35165358 0.45861300 0.06752954
0.34502671 0.22924027 0.44182599
0.60078025 0.45927292 0.19511167
0.59512353 0.22895650 0.31409212
0.34844325 0.30756117 0.56477569
0.34990406 0.38405326 0.93958542
0.59873227 0.30804865 0.69318802
0.59948891 0.38605973 0.81235536
0.34891823 0.53675935 0.95031875
0.59695028 0.53984148 0.82468558
0.35017666 0.46343345 0.56343606
0.34512370 0.22868126 0.94265997
0.60071532 0.46456443 0.69159149
0.59507320 0.22942260 0.81495289
0.60780625 0.65975572 0.74050666
0.35807187 0.59473188 0.51774833
0.11189639 0.58980845 0.21144977
0.33405684 0.17790348 0.54094441
0.08374298 0.17700554 0.21594114
0.36322173 0.58894213 0.04624860
0.13431785 0.60077933 0.76211898
0.33387597 0.17709150 0.04108735
0.08407925 0.17885273 0.71437619
0.85403935 0.59384883 0.52901340
0.61353516 0.59054429 0.21204365
0.83387801 0.17820489 0.54131108
0.58409367 0.17727794 0.21590153
0.86226918 0.58961994 0.04403178
0.59117799 0.59622883 0.74273487
0.83399084 0.17712813 0.04101126
0.58391829 0.17852818 0.71460641
0.01243190 0.59348383 0.15074764
0.93319902 0.17494474 0.60148399
0.18287747 0.17353132 0.15583034
0.26265488 0.59350649 0.10563721
0.04479017 0.62291784 0.72445889
0.93306167 0.17365092 0.10119348
0.18362300 0.17531602 0.65447993
0.94488289 0.62098177 0.52271508
0.51371716 0.59384562 0.15116786
0.43323576 0.17456875 0.60117810
0.68312227 0.17375362 0.15571166
0.76297514 0.59371378 0.10445276
0.43300204 0.17366718 0.10121842
0.68338658 0.17515334 0.65457196
0.43318774 0.75267198 0.65426865
0.47903399 0.68615550 0.61850744
0.80491285 0.67756975 0.71987481
0.34339586 0.67679564 0.38413229
0.54906777 0.68102228 0.87217608
0.12436826 0.66909261 0.56524082
0.42297479 0.78716060 0.67480504
0.58261106 0.72071001 0.52262560
position of ions in cartesian coordinates (Angst):
6.50297279 7.78306189 0.68443604
6.50714589 9.75468503 4.81609102
0.75530441 7.77811872 2.08740041
0.75560327 9.70769227 3.44395714
6.56382348 13.71151604 4.72957934
0.78919830 13.61011652 3.32970229
6.49695228 11.61462596 0.71773645
6.47619723 5.81181256 4.79033042
0.76127519 11.61063886 2.07894692
0.72755441 5.79235115 3.40344974
2.47393451 16.63902873 5.64300008
6.50604117 7.79527697 6.12144441
6.50768391 9.72399956 10.17681147
0.75692355 7.81084752 7.51968297
0.76378769 9.78958251 8.80912835
6.49953298 13.60574294 10.28089317
0.75991583 13.75007568 8.92864794
6.51669633 11.75121041 6.09119968
6.47648536 5.79171420 10.21421844
0.75956709 11.77224002 7.49212296
0.72973854 5.81609472 8.83239053
2.67192863 7.78274582 0.68508888
2.67676313 9.74745238 4.80833144
4.58785191 7.78595971 2.08805097
4.59573801 9.71216867 3.44849980
2.71193086 13.66791293 4.69084004
4.64942308 13.64589585 3.35319617
2.69475655 11.61492456 0.73183518
2.64397418 5.80578493 4.78818313
4.60383913 11.63163783 2.11447590
4.56049112 5.79859811 3.40389797
2.67015547 7.78935570 6.12062099
2.68134980 9.72660967 10.18253149
4.58814526 7.80170172 7.51225880
4.59394347 9.77742593 8.80370625
2.67379529 13.59407465 10.29885138
4.57448969 13.67213329 8.93733205
2.68343876 11.73700824 6.10610308
2.64471743 5.79162733 10.21585119
4.60334157 11.76565167 7.49495679
4.56010544 5.81040265 8.83185636
4.65768007 16.70910532 8.02506321
2.74394055 15.06229854 5.61097327
0.85747323 14.93760677 2.29153613
2.55991097 4.50561912 5.86235522
0.64173083 4.48287771 2.34021028
2.78340444 14.91566617 0.50120810
1.02929112 15.21545747 8.25928154
2.55852495 4.48505475 0.44527429
0.64430770 4.52966001 7.74188051
6.54458894 15.03993424 5.73305576
4.70158128 14.95624280 2.29797217
6.39009058 4.51325269 5.86632891
4.47596820 4.48977656 2.33978102
6.60765495 14.93283252 0.47718385
4.53025606 15.10021059 8.04921090
6.39095521 4.48598245 0.44444969
4.47462425 4.52144039 7.74437546
0.09526689 15.03069018 1.63369137
7.15119741 4.43068547 6.51843839
1.40140834 4.39488892 1.68877391
2.01275061 15.03126407 1.14481791
0.34323155 15.77614180 7.85114935
7.15014488 4.39791793 1.09666005
1.40712141 4.44008859 7.09276917
7.24073207 15.72710850 5.66479923
3.93666597 15.03985294 1.63824540
3.31992895 4.42116308 6.51512338
5.23483427 4.40051893 1.68748774
5.84675480 15.03651394 1.13198172
3.31813793 4.39832973 1.09693033
5.23685970 4.43596852 7.09376652
3.31956097 19.06232110 7.09047947
3.67088537 17.37771142 6.70292594
6.16812766 17.16026700 7.80147048
2.63147681 17.14066174 4.16294150
4.20756123 17.24770647 9.45199894
0.95304641 16.94557326 6.12566173
3.24129811 19.93578679 7.31303767
4.46460681 18.25284586 5.66382951
--------------------------------------------------------------------------------------------------------
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 810247. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9232. 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 2371
Maximum index for augmentation-charges 4208 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095193E+04 (-0.1161324E+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 = 23156.09412433
-Hartree energ DENC = -37330.00018453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27184322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00558205
eigenvalues EBANDS = -541.25463739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.19291646 eV
energy without entropy = 2095.19849851 energy(sigma->0) = 2095.19477714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2235161E+04 (-0.2143855E+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 = 23156.09412433
-Hartree energ DENC = -37330.00018453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27184322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344383
eigenvalues EBANDS = -2776.42470897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.96812925 eV
energy without entropy = -139.97157307 energy(sigma->0) = -139.96927719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3219328E+03 (-0.3187067E+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 = 23156.09412433
-Hartree energ DENC = -37330.00018453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27184322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00321449
eigenvalues EBANDS = -3098.35723732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.90088693 eV
energy without entropy = -461.90410142 energy(sigma->0) = -461.90195842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1266530E+02 (-0.1260466E+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 = 23156.09412433
-Hartree energ DENC = -37330.00018453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27184322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00434626
eigenvalues EBANDS = -3111.02366915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.56618699 eV
energy without entropy = -474.57053325 energy(sigma->0) = -474.56763574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4397383E+00 (-0.4395102E+00)
number of electron 325.9999852 magnetization
augmentation part 11.8283231 magnetization
Broyden mixing:
rms(total) = 0.42243E+01 rms(broyden)= 0.42202E+01
rms(prec ) = 0.43781E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37330.00018453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27184322
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00585159
eigenvalues EBANDS = -3111.46491277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.00592527 eV
energy without entropy = -475.01177687 energy(sigma->0) = -475.00787580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2941509E+02 (-0.1253975E+02)
number of electron 325.9999863 magnetization
augmentation part 9.5155630 magnetization
Broyden mixing:
rms(total) = 0.24795E+01 rms(broyden)= 0.24786E+01
rms(prec ) = 0.25065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37725.52399848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.07993923
PAW double counting = 19908.08535996 -19238.61747095
entropy T*S EENTRO = 0.00369329
eigenvalues EBANDS = -2705.59436109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59083951 eV
energy without entropy = -445.59453280 energy(sigma->0) = -445.59207061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1256157E+00 (-0.1591273E+01)
number of electron 325.9999863 magnetization
augmentation part 8.9432838 magnetization
Broyden mixing:
rms(total) = 0.10474E+01 rms(broyden)= 0.10472E+01
rms(prec ) = 0.10726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
1.2003 1.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37796.68964289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04033814
PAW double counting = 28304.95952817 -27635.61105598
entropy T*S EENTRO = 0.00548199
eigenvalues EBANDS = -2640.39710319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71645523 eV
energy without entropy = -445.72193721 energy(sigma->0) = -445.71828256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5153437E+00 (-0.1892243E+00)
number of electron 325.9999862 magnetization
augmentation part 9.1656220 magnetization
Broyden mixing:
rms(total) = 0.44718E+00 rms(broyden)= 0.44713E+00
rms(prec ) = 0.46083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
1.0418 1.0418 2.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37812.49286359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92014625
PAW double counting = 31628.50213791 -30958.88648937
entropy T*S EENTRO = 0.02059199
eigenvalues EBANDS = -2626.24063325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20111153 eV
energy without entropy = -445.22170352 energy(sigma->0) = -445.20797553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2762988E-01 (-0.5492206E-01)
number of electron 325.9999861 magnetization
augmentation part 9.2789311 magnetization
Broyden mixing:
rms(total) = 0.16065E+00 rms(broyden)= 0.16005E+00
rms(prec ) = 0.17898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
2.3732 1.0381 1.0381 0.5610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37861.51501247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03863260
PAW double counting = 34650.17123885 -33980.76922202
entropy T*S EENTRO = -0.02858599
eigenvalues EBANDS = -2581.04653115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17348166 eV
energy without entropy = -445.14489567 energy(sigma->0) = -445.16395299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.1323575E-01 (-0.8776448E-02)
number of electron 325.9999863 magnetization
augmentation part 9.2132934 magnetization
Broyden mixing:
rms(total) = 0.79780E-01 rms(broyden)= 0.79129E-01
rms(prec ) = 0.86404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
2.4969 1.1272 1.0778 1.0778 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37866.86420448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45824143
PAW double counting = 34788.78947119 -34119.41294149
entropy T*S EENTRO = 0.02096929
eigenvalues EBANDS = -2576.12778039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16024591 eV
energy without entropy = -445.18121520 energy(sigma->0) = -445.16723567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4472017E-02 (-0.5366748E-02)
number of electron 325.9999863 magnetization
augmentation part 9.1771563 magnetization
Broyden mixing:
rms(total) = 0.54515E-01 rms(broyden)= 0.54481E-01
rms(prec ) = 0.60155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.4755 1.8148 1.0082 1.0082 0.8355 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37873.91360046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89471699
PAW double counting = 35030.41951123 -34361.00570379
entropy T*S EENTRO = 0.01732101
eigenvalues EBANDS = -2569.55296144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16471792 eV
energy without entropy = -445.18203893 energy(sigma->0) = -445.17049159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.9700737E-03 (-0.1657954E-02)
number of electron 325.9999862 magnetization
augmentation part 9.1928623 magnetization
Broyden mixing:
rms(total) = 0.21644E-01 rms(broyden)= 0.21554E-01
rms(prec ) = 0.24488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
2.4952 2.0832 1.0473 1.0473 0.9846 0.7222 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37874.86571689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87975691
PAW double counting = 34910.70631080 -34241.18916193
entropy T*S EENTRO = 0.00480403
eigenvalues EBANDS = -2568.67767944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16568800 eV
energy without entropy = -445.17049203 energy(sigma->0) = -445.16728934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2393424E-02 (-0.7127272E-03)
number of electron 325.9999862 magnetization
augmentation part 9.2046976 magnetization
Broyden mixing:
rms(total) = 0.14407E-01 rms(broyden)= 0.14388E-01
rms(prec ) = 0.17060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.6238 2.2959 1.0052 1.0052 0.9810 0.9810 0.9122 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37875.78613954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90074275
PAW double counting = 34849.70634081 -34180.17095757
entropy T*S EENTRO = 0.00322451
eigenvalues EBANDS = -2567.79729092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16808142 eV
energy without entropy = -445.17130593 energy(sigma->0) = -445.16915626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1723240E-02 (-0.1502504E-03)
number of electron 325.9999862 magnetization
augmentation part 9.2023822 magnetization
Broyden mixing:
rms(total) = 0.60014E-02 rms(broyden)= 0.59933E-02
rms(prec ) = 0.87123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
2.7867 2.4016 1.2739 1.0221 1.0221 0.9424 0.9424 0.8745 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37877.47628977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98074898
PAW double counting = 34845.41949421 -34175.88443217
entropy T*S EENTRO = 0.00488445
eigenvalues EBANDS = -2566.19020890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16980466 eV
energy without entropy = -445.17468911 energy(sigma->0) = -445.17143281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1863169E-02 (-0.7207910E-04)
number of electron 325.9999862 magnetization
augmentation part 9.2005997 magnetization
Broyden mixing:
rms(total) = 0.40776E-02 rms(broyden)= 0.40719E-02
rms(prec ) = 0.61464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
2.8921 2.4243 1.6167 1.0282 1.0282 0.9209 0.9209 0.9921 0.4443 0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37878.42013006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01518831
PAW double counting = 34842.87075719 -34173.33653673
entropy T*S EENTRO = 0.00595362
eigenvalues EBANDS = -2565.28289869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17166783 eV
energy without entropy = -445.17762145 energy(sigma->0) = -445.17365237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1431554E-02 (-0.2163265E-04)
number of electron 325.9999862 magnetization
augmentation part 9.2011469 magnetization
Broyden mixing:
rms(total) = 0.32228E-02 rms(broyden)= 0.32215E-02
rms(prec ) = 0.47712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
3.1239 2.4453 1.8792 0.9820 0.9820 1.2127 1.0795 1.0795 0.4442 0.8521
0.8521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37878.87372386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02873582
PAW double counting = 34837.56495409 -34168.03452207
entropy T*S EENTRO = 0.00597696
eigenvalues EBANDS = -2564.84051886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17309939 eV
energy without entropy = -445.17907635 energy(sigma->0) = -445.17509171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2009310E-02 (-0.2712668E-04)
number of electron 325.9999862 magnetization
augmentation part 9.2017048 magnetization
Broyden mixing:
rms(total) = 0.20034E-02 rms(broyden)= 0.20019E-02
rms(prec ) = 0.28773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
3.5003 2.6568 2.2662 1.4434 0.9548 0.9548 1.0449 1.0449 0.4442 0.8987
0.8987 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.31056320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03819492
PAW double counting = 34837.35195636 -34167.82390258
entropy T*S EENTRO = 0.00579788
eigenvalues EBANDS = -2564.41259060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17510870 eV
energy without entropy = -445.18090657 energy(sigma->0) = -445.17704132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1169437E-02 (-0.1753119E-04)
number of electron 325.9999862 magnetization
augmentation part 9.2021974 magnetization
Broyden mixing:
rms(total) = 0.15575E-02 rms(broyden)= 0.15565E-02
rms(prec ) = 0.19679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
4.4652 2.6848 2.3539 1.4673 0.4442 1.0303 1.0303 1.0902 1.0902 0.9006
0.8137 0.8761 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.43954449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03762880
PAW double counting = 34838.79503582 -34169.26673724
entropy T*S EENTRO = 0.00573816
eigenvalues EBANDS = -2564.28439772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17627813 eV
energy without entropy = -445.18201630 energy(sigma->0) = -445.17819085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5524336E-03 (-0.9864202E-05)
number of electron 325.9999862 magnetization
augmentation part 9.2022713 magnetization
Broyden mixing:
rms(total) = 0.11292E-02 rms(broyden)= 0.11279E-02
rms(prec ) = 0.13403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
5.0234 2.7167 2.4802 1.4611 1.4611 0.4442 0.9825 0.9825 1.0229 1.0229
0.8284 0.9220 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.50305754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04017826
PAW double counting = 34842.51520468 -34172.98582570
entropy T*S EENTRO = 0.00580467
eigenvalues EBANDS = -2564.22513347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17683057 eV
energy without entropy = -445.18263524 energy(sigma->0) = -445.17876546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1959418E-03 (-0.2077957E-05)
number of electron 325.9999862 magnetization
augmentation part 9.2018666 magnetization
Broyden mixing:
rms(total) = 0.87032E-03 rms(broyden)= 0.86786E-03
rms(prec ) = 0.10163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
5.9531 2.8868 2.4949 1.4193 1.4193 0.4442 1.0432 1.0432 1.1656 1.1656
0.9651 0.9651 1.0778 0.8073 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.47199289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04163588
PAW double counting = 34844.90054546 -34175.37275945
entropy T*S EENTRO = 0.00609801
eigenvalues EBANDS = -2564.25655205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17702651 eV
energy without entropy = -445.18312452 energy(sigma->0) = -445.17905918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1493904E-03 (-0.2781057E-05)
number of electron 325.9999862 magnetization
augmentation part 9.2019787 magnetization
Broyden mixing:
rms(total) = 0.74485E-03 rms(broyden)= 0.74404E-03
rms(prec ) = 0.81609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
6.4330 2.9781 2.4485 1.9068 1.2069 1.2069 0.4442 1.1771 1.0401 1.0401
0.9082 0.9082 0.8133 0.8133 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.36203165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03815214
PAW double counting = 34844.11293733 -34174.58459212
entropy T*S EENTRO = 0.00593199
eigenvalues EBANDS = -2564.36357212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17717590 eV
energy without entropy = -445.18310789 energy(sigma->0) = -445.17915323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3710419E-04 (-0.5686823E-06)
number of electron 325.9999862 magnetization
augmentation part 9.2020751 magnetization
Broyden mixing:
rms(total) = 0.55257E-03 rms(broyden)= 0.55241E-03
rms(prec ) = 0.61754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
6.8879 3.1065 2.3714 2.3714 1.1032 1.1032 1.3317 1.3317 0.4442 1.0026
1.0026 0.9633 0.9633 0.9685 0.8848 0.8848 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.30641205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03623830
PAW double counting = 34843.44987583 -34173.92086035
entropy T*S EENTRO = 0.00588932
eigenvalues EBANDS = -2564.41794258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17721300 eV
energy without entropy = -445.18310232 energy(sigma->0) = -445.17917611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.5243246E-04 (-0.1109081E-05)
number of electron 325.9999862 magnetization
augmentation part 9.2021505 magnetization
Broyden mixing:
rms(total) = 0.36098E-03 rms(broyden)= 0.36045E-03
rms(prec ) = 0.40247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5908
7.1096 3.1022 2.5627 2.3947 1.0871 1.0871 1.3427 0.4442 0.9846 0.9846
1.1004 1.1004 0.9243 0.9243 0.9572 0.9572 0.7860 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.23690407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03522085
PAW double counting = 34843.35727610 -34173.82752801
entropy T*S EENTRO = 0.00592635
eigenvalues EBANDS = -2564.48725519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17726544 eV
energy without entropy = -445.18319178 energy(sigma->0) = -445.17924089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1676596E-04 (-0.2305567E-06)
number of electron 325.9999862 magnetization
augmentation part 9.2020615 magnetization
Broyden mixing:
rms(total) = 0.31084E-03 rms(broyden)= 0.31070E-03
rms(prec ) = 0.34126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
7.2835 3.3547 2.6996 2.4183 1.4798 1.4798 1.0262 1.0262 0.4442 1.0907
1.0907 1.0184 1.0184 1.0075 1.0075 0.8675 0.8675 0.7893 0.7893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.22663585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03612955
PAW double counting = 34843.72752603 -34174.19806869
entropy T*S EENTRO = 0.00597003
eigenvalues EBANDS = -2564.49820181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17728220 eV
energy without entropy = -445.18325223 energy(sigma->0) = -445.17927221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2091307E-04 (-0.1790679E-06)
number of electron 325.9999862 magnetization
augmentation part 9.2020138 magnetization
Broyden mixing:
rms(total) = 0.18195E-03 rms(broyden)= 0.18186E-03
rms(prec ) = 0.20282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
7.5623 3.7274 2.8337 2.3249 2.1514 1.0944 1.0944 1.4846 0.4442 1.0198
1.0198 1.0557 1.0557 0.9516 0.9516 0.9444 0.8824 0.8824 0.7848 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.18707607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03594209
PAW double counting = 34843.58392020 -34174.05468866
entropy T*S EENTRO = 0.00596186
eigenvalues EBANDS = -2564.53736108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17730311 eV
energy without entropy = -445.18326497 energy(sigma->0) = -445.17929040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1438523E-04 (-0.2236113E-06)
number of electron 325.9999862 magnetization
augmentation part 9.2019973 magnetization
Broyden mixing:
rms(total) = 0.18446E-03 rms(broyden)= 0.18430E-03
rms(prec ) = 0.19612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
7.6864 4.0531 2.8675 2.3296 2.3296 1.0320 1.0320 1.0960 1.0960 0.4442
1.2756 1.0113 1.0113 1.0963 1.0963 0.9705 0.9705 0.9338 0.8201 0.7844
0.6976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.15245842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03578555
PAW double counting = 34843.30348483 -34173.77455135
entropy T*S EENTRO = 0.00596956
eigenvalues EBANDS = -2564.57154621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17731750 eV
energy without entropy = -445.18328706 energy(sigma->0) = -445.17930735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.4467831E-05 (-0.5711988E-07)
number of electron 325.9999862 magnetization
augmentation part 9.2019973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23156.09412433
-Hartree energ DENC = -37879.13812971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03569214
PAW double counting = 34843.36469936 -34173.83571226
entropy T*S EENTRO = 0.00597233
eigenvalues EBANDS = -2564.58584236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17732197 eV
energy without entropy = -445.18329430 energy(sigma->0) = -445.17931275
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.2296 2 -89.2639 3 -89.2303 4 -89.2489 5 -89.5556
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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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total augmentation occupancy 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 29220.41503-34651.10380 28586.71723 129.10178 -30.40507 -58.05861
Hartree 33669.88232-28415.48154 32624.68706 54.10617 2.82216 -8.14677
E(xc) -1328.72999 -1329.82360 -1327.61457 0.24479 -0.02509 -0.09819
Local -67154.06495 58809.52715-65440.42568 -177.37443 15.26402 53.46181
n-local 899.87973 905.49267 905.03417 2.50870 -4.39559 -0.72130
augment -24.05835 -20.34103 -23.14536 -1.01392 1.46823 2.43698
Kinetic 4569.77569 4542.84224 4507.73675 -8.61194 17.00013 10.25708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3438705 -14.3312441 -22.4537419 -1.0388564 1.7287850 -0.8689925
in kB -1.7854602 -10.9169283 -17.1042995 -0.7913564 1.3169144 -0.6619613
external PRESSURE = -9.9355626 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.206E+03 -.882E+03 0.272E+03 0.223E+03 0.901E+03 -.292E+03 -.172E+02 -.203E+02 0.222E+02 -.455E-03 -.878E-03 0.582E-03
-----------------------------------------------------------------------------------------------
-.626E+02 0.320E+02 0.235E+02 -.114E-12 -.171E-11 0.114E-12 0.626E+02 -.320E+02 -.235E+02 -.378E-03 0.237E-02 0.972E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50297 7.78306 0.68444 -0.001476 0.003935 0.050768
6.50715 9.75469 4.81609 0.001487 -0.002222 -0.086403
0.75530 7.77812 2.08740 0.001219 0.007613 -0.049527
0.75560 9.70769 3.44396 0.004644 0.008219 0.086018
6.56382 13.71152 4.72958 -0.069976 -0.306040 -0.181666
0.78920 13.61012 3.32970 0.023655 -0.024569 0.139389
6.49695 11.61463 0.71774 0.074194 0.016871 -0.007739
6.47620 5.81181 4.79033 0.001263 0.022268 -0.031562
0.76128 11.61064 2.07895 0.018701 0.017689 -0.051829
0.72755 5.79235 3.40345 0.001546 0.024868 0.030229
2.47393 16.63903 5.64300 0.391960 -0.453430 0.307275
6.50604 7.79528 6.12144 0.001030 0.002310 0.059101
6.50768 9.72400 10.17681 0.001630 -0.025504 -0.098224
0.75692 7.81085 7.51968 0.003890 -0.003556 -0.069826
0.76379 9.78958 8.80913 -0.000192 0.036349 0.112550
6.49953 13.60574 10.28089 0.177414 0.041452 -0.166208
0.75992 13.75008 8.92865 0.078877 -1.211457 0.441172
6.51670 11.75121 6.09120 0.007084 0.007904 0.096241
6.47649 5.79171 10.21422 -0.002678 0.026014 -0.027632
0.75957 11.77224 7.49212 0.007193 0.290296 0.079240
0.72974 5.81609 8.83239 -0.001303 0.011602 0.039642
2.67193 7.78275 0.68509 0.005135 0.007462 0.051085
2.67676 9.74745 4.80833 -0.008655 0.052764 -0.076937
4.58785 7.78596 2.08805 -0.000030 -0.008298 -0.048599
4.59574 9.71217 3.44850 -0.002691 -0.024031 0.082525
2.71193 13.66791 4.69084 0.035359 -0.384099 -0.203900
4.64942 13.64590 3.35320 -0.024895 -0.033883 0.131815
2.69476 11.61492 0.73184 -0.040005 -0.015146 0.027247
2.64397 5.80578 4.78818 -0.000691 0.030484 -0.031888
4.60384 11.63164 2.11448 -0.012801 0.009697 -0.105534
4.56049 5.79860 3.40390 -0.000135 0.028259 0.029876
2.67016 7.78936 6.12062 0.005127 0.018227 0.049269
2.68135 9.72661 10.18253 -0.001103 -0.004371 -0.091699
4.58815 7.80170 7.51226 0.001835 0.009360 -0.057495
4.59394 9.77743 8.80371 -0.006069 0.006305 0.109056
2.67380 13.59407 10.29885 -0.133349 -0.092495 -0.017851
4.57449 13.67213 8.93733 -0.059789 -0.070768 -0.054721
2.68344 11.73701 6.10610 -0.041480 0.104275 0.066000
2.64472 5.79163 10.21585 0.001974 0.024017 -0.029367
4.60334 11.76565 7.49496 -0.015506 0.003164 -0.077405
4.56011 5.81040 8.83186 -0.002032 0.019189 0.034047
4.65768 16.70911 8.02506 0.050572 -0.448461 -0.256308
2.74394 15.06230 5.61097 -0.335693 -0.264257 0.321440
0.85747 14.93761 2.29154 -0.019802 0.119831 -0.040267
2.55991 4.50562 5.86236 0.012306 -0.032275 0.021064
0.64173 4.48288 2.34021 0.014099 -0.034879 -0.015989
2.78340 14.91567 0.50121 -0.000180 0.120564 0.079851
1.02929 15.21546 8.25928 0.045822 0.864173 -0.518995
2.55852 4.48505 0.44527 0.014004 -0.033719 0.016677
0.64431 4.52966 7.74188 0.014714 -0.037677 -0.016594
6.54459 15.03993 5.73306 0.125277 0.303541 0.134898
4.70158 14.95624 2.29797 0.014789 0.096547 -0.077739
6.39009 4.51325 5.86633 0.012448 -0.036768 0.019763
4.47597 4.48978 2.33978 0.012721 -0.034752 -0.016303
6.60765 14.93283 0.47718 -0.064113 0.142128 0.077881
4.53026 15.10021 8.04921 -0.008951 0.230801 -0.080681
6.39096 4.48598 0.44445 0.014303 -0.032995 0.014861
4.47462 4.52144 7.74438 0.014351 -0.034767 -0.016849
0.09527 15.03069 1.63369 0.007673 -0.045778 0.018475
7.15120 4.43069 6.51844 -0.006272 0.018079 -0.003787
1.40141 4.39489 1.68877 -0.008666 0.017578 0.003966
2.01275 15.03126 1.14482 0.046456 -0.028515 -0.019821
0.34323 15.77614 7.85115 -0.070012 -0.149682 0.154254
7.15014 4.39792 1.09666 -0.009117 0.017254 -0.005520
1.40712 4.44009 7.09277 -0.007935 0.015570 0.002900
7.24073 15.72711 5.66480 -0.244855 -0.156450 -0.097910
3.93667 15.03985 1.63825 -0.003834 -0.053141 0.053100
3.31993 4.42116 6.51512 -0.005281 0.021883 -0.005469
5.23483 4.40052 1.68749 -0.008273 0.020963 0.006364
5.84675 15.03651 1.13198 -0.033458 0.015076 0.052397
3.31814 4.39833 1.09693 -0.008982 0.018270 -0.003765
5.23686 4.43597 7.09377 -0.007462 0.015955 0.003937
3.31956 19.06232 7.09048 0.116374 -2.529298 -0.520921
3.67089 17.37771 6.70293 0.376571 0.720649 -0.977566
6.16813 17.16027 7.80147 0.001832 0.125280 -0.044386
2.63148 17.14066 4.16294 -0.218371 0.622560 -0.403330
4.20756 17.24771 9.45200 -0.120440 0.275949 -0.274821
0.95305 16.94557 6.12566 0.611616 0.142902 -0.242356
3.24130 19.93579 7.31304 -0.403685 3.071327 0.871271
4.46461 18.25285 5.66383 -0.340905 -1.214188 1.329749
-----------------------------------------------------------------------------------
total drift: 0.031927 -0.015510 0.001871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1773219675 eV
energy without entropy= -445.1832943015 energy(sigma->0) = -445.17931275
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.926 0.057 1.707
2 0.722 0.929 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.933 0.062 1.717
5 0.704 0.926 0.159 1.789
6 0.707 0.931 0.151 1.789
7 0.724 0.942 0.060 1.725
8 0.706 0.916 0.148 1.770
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.627 0.952 0.488 2.067
12 0.724 0.928 0.057 1.710
13 0.722 0.932 0.062 1.717
14 0.724 0.926 0.057 1.707
15 0.722 0.922 0.060 1.705
16 0.709 0.929 0.151 1.790
17 0.705 0.927 0.171 1.803
18 0.723 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.914 0.055 1.692
21 0.706 0.916 0.148 1.770
22 0.723 0.926 0.057 1.707
23 0.722 0.926 0.061 1.710
24 0.723 0.927 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.706 0.913 0.155 1.774
27 0.708 0.927 0.152 1.787
28 0.723 0.945 0.060 1.728
29 0.706 0.916 0.148 1.770
30 0.724 0.943 0.060 1.727
31 0.706 0.917 0.148 1.771
32 0.724 0.928 0.057 1.709
33 0.722 0.931 0.062 1.715
34 0.724 0.927 0.057 1.708
35 0.722 0.924 0.060 1.707
36 0.709 0.934 0.151 1.794
37 0.706 0.912 0.151 1.769
38 0.722 0.922 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.722 0.921 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.621 0.942 0.482 2.045
43 1.237 2.979 0.006 4.222
44 1.247 2.936 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.246 2.937 0.009 4.192
48 1.244 2.954 0.010 4.209
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.967 0.005 4.208
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 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.157 0.009 0.001 0.168
74 0.992 2.031 0.013 3.035
75 1.474 3.753 0.006 5.232
76 1.476 3.754 0.006 5.237
77 1.476 3.745 0.006 5.227
78 1.474 3.747 0.005 5.226
79 1.471 3.777 0.009 5.258
80 1.499 3.598 0.006 5.102
--------------------------------------------------
tot 61.80 110.46 5.01 177.27
total amount of memory used by VASP MPI-rank0 810247. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9232. 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): 755.915
User time (sec): 754.311
System time (sec): 1.604
Elapsed time (sec): 755.960
Maximum memory used (kb): 1587756.
Average memory used (kb): N/A
Minor page faults: 167508
Major page faults: 0
Voluntary context switches: 8423