iterations/neb0_image05_iter52_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 19:50:38
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 0.064- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.102 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 6 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.329 0.655 0.517- 76 1.59 78 1.60 43 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.693- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.850 0.538 0.947- 55 1.69 17 2.36 37 2.36 7 2.38
17 0.104 0.542 0.825- 48 1.67 36 2.33 16 2.36 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.693- 18 2.36 38 2.36 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.431- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.607 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.193- 25 2.35 28 2.35 7 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 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 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 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.34
37 0.596 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39
38 0.349 0.463 0.565- 40 2.36 20 2.36 26 2.37 23 2.37
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.59 75 1.59 56 1.61 74 1.77
43 0.351 0.592 0.520- 11 1.61 26 1.68
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.137 0.601 0.759- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.98 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.036 0.620 0.730- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.423 0.755 0.663- 79 0.96
74 0.481 0.686 0.616- 80 1.48 11 1.76 42 1.77
75 0.805 0.678 0.718- 42 1.59
76 0.342 0.680 0.383- 11 1.59
77 0.543 0.684 0.862- 42 1.59
78 0.136 0.671 0.562- 11 1.60
79 0.415 0.792 0.682- 73 0.96
80 0.604 0.714 0.534- 74 1.48
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)
0.848687930 0.307413160 0.063516010
0.849414330 0.385177290 0.444121880
0.098653310 0.307284690 0.192463380
0.098750650 0.383468270 0.318128910
0.855279080 0.540431220 0.436557070
0.102316920 0.537293650 0.307559280
0.849713030 0.459028810 0.064643160
0.845132260 0.229543270 0.442019320
0.099226070 0.458576660 0.191693880
0.094988460 0.228788640 0.314085060
0.328683070 0.655197990 0.517063460
0.849094400 0.307879000 0.565164280
0.849322230 0.383911630 0.938454730
0.099099050 0.308615670 0.693435790
0.099699870 0.386911380 0.813079880
0.850226950 0.538183570 0.946958030
0.104214170 0.541837410 0.824741940
0.850531420 0.463771840 0.563610510
0.845058670 0.228763550 0.942530430
0.099054930 0.465829140 0.692603960
0.095232090 0.229677790 0.815101070
0.348734010 0.307421580 0.063541040
0.348815890 0.385369470 0.443714770
0.598703160 0.307448490 0.192521320
0.599528530 0.383627100 0.318540700
0.354014960 0.537461500 0.430962470
0.607307270 0.538280720 0.308754080
0.350887400 0.458289130 0.067719620
0.345026720 0.229428000 0.441856630
0.601529810 0.459100260 0.193076960
0.595087250 0.228994740 0.314217590
0.348649500 0.307908950 0.564706320
0.349615550 0.383987540 0.939026190
0.598701570 0.308241960 0.692916400
0.599229030 0.386158060 0.812975400
0.349762920 0.536402300 0.951645980
0.596347880 0.539720480 0.823785830
0.348910450 0.463390100 0.564645460
0.345167300 0.228747310 0.942653060
0.599952010 0.464442750 0.691090880
0.595033290 0.229512060 0.814923390
0.608730680 0.658865960 0.736157880
0.350823430 0.591894830 0.519930140
0.111173690 0.590190440 0.212530430
0.334359480 0.177950120 0.540813840
0.084052280 0.176951820 0.216149480
0.363361430 0.589177170 0.046339430
0.137352500 0.600539410 0.758678120
0.334188210 0.177037670 0.040921090
0.084428250 0.178742500 0.714629710
0.851795920 0.593534340 0.528954580
0.613253740 0.590816700 0.213035740
0.834189750 0.178139830 0.541149820
0.584349870 0.177216950 0.216120140
0.860797460 0.590316620 0.044143630
0.589923980 0.595744960 0.741106790
0.834245370 0.177062240 0.040812690
0.584269460 0.178451710 0.714836230
0.012281490 0.593119310 0.151234060
0.933219780 0.175086580 0.601515550
0.182845380 0.173669330 0.155799380
0.263248750 0.593518910 0.105765300
0.036038950 0.620333470 0.730213190
0.933023590 0.173779040 0.101188150
0.183616210 0.175427440 0.654449460
0.940588710 0.620848720 0.518234470
0.513277950 0.593375510 0.152292800
0.433316930 0.174779640 0.601170000
0.683100340 0.173922210 0.155742860
0.761849310 0.593824610 0.105217670
0.432971440 0.173805670 0.101289120
0.683400770 0.175266160 0.654566730
0.422911950 0.754842340 0.662614070
0.480878750 0.685705570 0.615505570
0.804640740 0.678221310 0.717505230
0.342114520 0.680002290 0.383018500
0.543067950 0.683983830 0.862066340
0.136205620 0.670941960 0.561789440
0.414522860 0.791823100 0.681870240
0.604241730 0.714006830 0.534087340
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)
0.84868793 0.30741316 0.06351601
0.84941433 0.38517729 0.44412188
0.09865331 0.30728469 0.19246338
0.09875065 0.38346827 0.31812891
0.85527908 0.54043122 0.43655707
0.10231692 0.53729365 0.30755928
0.84971303 0.45902881 0.06464316
0.84513226 0.22954327 0.44201932
0.09922607 0.45857666 0.19169388
0.09498846 0.22878864 0.31408506
0.32868307 0.65519799 0.51706346
0.84909440 0.30787900 0.56516428
0.84932223 0.38391163 0.93845473
0.09909905 0.30861567 0.69343579
0.09969987 0.38691138 0.81307988
0.85022695 0.53818357 0.94695803
0.10421417 0.54183741 0.82474194
0.85053142 0.46377184 0.56361051
0.84505867 0.22876355 0.94253043
0.09905493 0.46582914 0.69260396
0.09523209 0.22967779 0.81510107
0.34873401 0.30742158 0.06354104
0.34881589 0.38536947 0.44371477
0.59870316 0.30744849 0.19252132
0.59952853 0.38362710 0.31854070
0.35401496 0.53746150 0.43096247
0.60730727 0.53828072 0.30875408
0.35088740 0.45828913 0.06771962
0.34502672 0.22942800 0.44185663
0.60152981 0.45910026 0.19307696
0.59508725 0.22899474 0.31421759
0.34864950 0.30790895 0.56470632
0.34961555 0.38398754 0.93902619
0.59870157 0.30824196 0.69291640
0.59922903 0.38615806 0.81297540
0.34976292 0.53640230 0.95164598
0.59634788 0.53972048 0.82378583
0.34891045 0.46339010 0.56464546
0.34516730 0.22874731 0.94265306
0.59995201 0.46444275 0.69109088
0.59503329 0.22951206 0.81492339
0.60873068 0.65886596 0.73615788
0.35082343 0.59189483 0.51993014
0.11117369 0.59019044 0.21253043
0.33435948 0.17795012 0.54081384
0.08405228 0.17695182 0.21614948
0.36336143 0.58917717 0.04633943
0.13735250 0.60053941 0.75867812
0.33418821 0.17703767 0.04092109
0.08442825 0.17874250 0.71462971
0.85179592 0.59353434 0.52895458
0.61325374 0.59081670 0.21303574
0.83418975 0.17813983 0.54114982
0.58434987 0.17721695 0.21612014
0.86079746 0.59031662 0.04414363
0.58992398 0.59574496 0.74110679
0.83424537 0.17706224 0.04081269
0.58426946 0.17845171 0.71483623
0.01228149 0.59311931 0.15123406
0.93321978 0.17508658 0.60151555
0.18284538 0.17366933 0.15579938
0.26324875 0.59351891 0.10576530
0.03603895 0.62033347 0.73021319
0.93302359 0.17377904 0.10118815
0.18361621 0.17542744 0.65444946
0.94058871 0.62084872 0.51823447
0.51327795 0.59337551 0.15229280
0.43331693 0.17477964 0.60117000
0.68310034 0.17392221 0.15574286
0.76184931 0.59382461 0.10521767
0.43297144 0.17380567 0.10128912
0.68340077 0.17526616 0.65456673
0.42291195 0.75484234 0.66261407
0.48087875 0.68570557 0.61550557
0.80464074 0.67822131 0.71750523
0.34211452 0.68000229 0.38301850
0.54306795 0.68398383 0.86206634
0.13620562 0.67094196 0.56178944
0.41452286 0.79182310 0.68187024
0.60424173 0.71400683 0.53408734
position of ions in cartesian coordinates (Angst):
6.50358048 7.78560717 0.68833951
6.50914695 9.75507708 4.81306429
0.75599018 7.78235352 2.08577569
0.75673611 9.71179410 3.44764571
6.55408912 13.68706916 4.73108247
0.78406479 13.60760644 3.33309988
6.51143592 11.62545545 0.70055473
6.47633302 5.81345876 4.79027830
0.76037930 11.61400421 2.07743642
0.72790607 5.79434685 3.40382146
2.51873123 16.59367533 5.60355115
6.50669530 7.79740513 6.12483225
6.50844118 9.72302272 10.17027791
0.75940593 7.81606218 7.51494395
0.76401007 9.79899499 8.81155806
6.51537414 13.63014473 10.26243038
0.79860361 13.72268261 8.93794284
6.51770732 11.74557837 6.10799364
6.47576909 5.79371142 10.21444733
0.75906783 11.79768197 7.50592919
0.72977303 5.81686565 8.83346222
2.67238359 7.78582042 0.68861077
2.67301105 9.75994427 4.80865233
4.58792219 7.78650195 2.08640360
4.59424708 9.71581666 3.45210839
2.71285204 13.61185744 4.67045234
4.65385634 13.63260517 3.34604824
2.68888523 11.60672216 0.73389513
2.64397426 5.81053941 4.78851518
4.60958309 11.62726500 2.09242522
4.56021311 5.79956658 3.40525772
2.67173598 7.79816365 6.11986921
2.67913892 9.72494524 10.17647097
4.58791000 7.80659753 7.50931519
4.59195198 9.77991626 8.81042578
2.68026823 13.58503193 10.31323491
4.56987344 13.66906882 8.92758122
2.67373567 11.73591035 6.11920966
2.64505154 5.79330012 10.21577630
4.59749225 11.76256998 7.48953155
4.55979960 5.81266833 8.83153666
4.66476407 16.68657108 7.97793435
2.68839503 14.99044684 5.63461811
0.85193510 14.94728112 2.30324753
2.56223013 4.50680033 5.86094020
0.64410103 4.48151718 2.34246811
2.78447497 14.92161884 0.50219245
1.05254594 15.20938121 8.22199204
2.56091767 4.48369144 0.44347249
0.64698212 4.52686830 7.74462797
6.52739731 15.03196940 5.73241831
4.69942473 14.96314191 2.30872370
6.39247947 4.51160496 5.86458130
4.47793149 4.48823192 2.34215015
6.59637702 14.95047678 0.47839600
4.52064645 15.08795601 8.03156697
6.39290569 4.48431370 0.44229773
4.47731530 4.51950370 7.74686608
0.09411429 15.02145827 1.63896283
7.15135650 4.43427774 6.51878041
1.40116243 4.39838419 1.68843839
2.01730150 15.03157862 1.14620606
0.27617008 15.71068953 7.91351020
7.14985307 4.40116272 1.09660229
1.40706938 4.44291043 7.09243895
7.20782534 15.72373885 5.61624169
3.93330026 15.02794684 1.65043667
3.32055097 4.42650412 6.51503559
5.23466622 4.40478867 1.68782587
5.83812745 15.03932084 1.14027125
3.31790344 4.40183716 1.09769653
5.23696844 4.43882582 7.09370984
3.24081656 19.11728807 7.18092096
3.68502195 17.36631641 6.67039389
6.16604245 17.17676854 7.77579073
2.62165778 17.22187400 4.15087107
4.16158401 17.32271128 9.34243706
1.04375729 16.99241027 6.08825823
3.17653013 20.05387020 7.38960508
4.63036480 18.08307978 5.78804337
--------------------------------------------------------------------------------------------------------
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 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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 2366
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) : 0.2100074E+04 (-0.1160428E+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 = 23121.97721722
-Hartree energ DENC = -37298.76483450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25921237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02427805
eigenvalues EBANDS = -533.46065781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.07401212 eV
energy without entropy = 2100.09829017 energy(sigma->0) = 2100.08210480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2238260E+04 (-0.2147343E+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 = 23121.97721722
-Hartree energ DENC = -37298.76483450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25921237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345338
eigenvalues EBANDS = -2771.74882220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.18642085 eV
energy without entropy = -138.18987423 energy(sigma->0) = -138.18757198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3242189E+03 (-0.3210003E+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 = 23121.97721722
-Hartree energ DENC = -37298.76483450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25921237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00321328
eigenvalues EBANDS = -3095.96745968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.40529842 eV
energy without entropy = -462.40851171 energy(sigma->0) = -462.40636952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1246801E+02 (-0.1239677E+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 = 23121.97721722
-Hartree energ DENC = -37298.76483450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25921237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00351582
eigenvalues EBANDS = -3108.43577085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.87330705 eV
energy without entropy = -474.87682287 energy(sigma->0) = -474.87447899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4789906E+00 (-0.4785399E+00)
number of electron 325.9999961 magnetization
augmentation part 11.8216459 magnetization
Broyden mixing:
rms(total) = 0.42146E+01 rms(broyden)= 0.42106E+01
rms(prec ) = 0.43688E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37298.76483450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25921237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00351955
eigenvalues EBANDS = -3108.91476521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.35229768 eV
energy without entropy = -475.35581723 energy(sigma->0) = -475.35347087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926503E+02 (-0.1260119E+02)
number of electron 325.9999958 magnetization
augmentation part 9.4873831 magnetization
Broyden mixing:
rms(total) = 0.24870E+01 rms(broyden)= 0.24861E+01
rms(prec ) = 0.25136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37691.61707527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11721088
PAW double counting = 19895.71464557 -19226.24417062
entropy T*S EENTRO = 0.00390601
eigenvalues EBANDS = -2705.92087084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08726284 eV
energy without entropy = -446.09116886 energy(sigma->0) = -446.08856485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1469424E+00 (-0.1568228E+01)
number of electron 325.9999956 magnetization
augmentation part 8.9273147 magnetization
Broyden mixing:
rms(total) = 0.10519E+01 rms(broyden)= 0.10517E+01
rms(prec ) = 0.10768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
1.1966 1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37759.69877532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96846728
PAW double counting = 28251.19466131 -27581.78874856
entropy T*S EENTRO = 0.00331764
eigenvalues EBANDS = -2643.77221901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23420523 eV
energy without entropy = -446.23752287 energy(sigma->0) = -446.23531111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4991966E+00 (-0.1835401E+00)
number of electron 325.9999957 magnetization
augmentation part 9.1500607 magnetization
Broyden mixing:
rms(total) = 0.44843E+00 rms(broyden)= 0.44839E+00
rms(prec ) = 0.46182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
1.0398 1.0398 2.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37774.68376523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90694886
PAW double counting = 31614.14154983 -30944.48408978
entropy T*S EENTRO = 0.00318057
eigenvalues EBANDS = -2630.47792434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73500866 eV
energy without entropy = -445.73818923 energy(sigma->0) = -445.73606885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4794506E-01 (-0.5142035E-01)
number of electron 325.9999958 magnetization
augmentation part 9.2067585 magnetization
Broyden mixing:
rms(total) = 0.84149E-01 rms(broyden)= 0.84117E-01
rms(prec ) = 0.89375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
2.5052 1.0937 1.0937 1.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37822.09372673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06319329
PAW double counting = 34649.81503098 -33980.37144998
entropy T*S EENTRO = 0.00320316
eigenvalues EBANDS = -2586.96240573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68706360 eV
energy without entropy = -445.69026676 energy(sigma->0) = -445.68813132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8952848E-02 (-0.1252285E-01)
number of electron 325.9999958 magnetization
augmentation part 9.1630636 magnetization
Broyden mixing:
rms(total) = 0.49575E-01 rms(broyden)= 0.49534E-01
rms(prec ) = 0.53154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.3932 1.7969 0.9882 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37833.15784902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82491661
PAW double counting = 35036.11918599 -34366.63048931
entropy T*S EENTRO = 0.00319473
eigenvalues EBANDS = -2576.71406686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69601645 eV
energy without entropy = -445.69921118 energy(sigma->0) = -445.69708136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4086176E-02 (-0.1967709E-02)
number of electron 325.9999958 magnetization
augmentation part 9.1778891 magnetization
Broyden mixing:
rms(total) = 0.18017E-01 rms(broyden)= 0.18002E-01
rms(prec ) = 0.21597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.5524 1.9544 1.1699 0.9809 1.0509 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37832.13221742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68728273
PAW double counting = 34881.01683196 -34211.40165251
entropy T*S EENTRO = 0.00318118
eigenvalues EBANDS = -2577.73261999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70010263 eV
energy without entropy = -445.70328381 energy(sigma->0) = -445.70116302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2335960E-02 (-0.5851457E-03)
number of electron 325.9999958 magnetization
augmentation part 9.1802553 magnetization
Broyden mixing:
rms(total) = 0.10815E-01 rms(broyden)= 0.10810E-01
rms(prec ) = 0.13911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
2.7939 2.4541 0.9364 1.1157 1.1157 1.0560 1.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37835.07058541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86434529
PAW double counting = 34887.16009888 -34217.54861416
entropy T*S EENTRO = 0.00318045
eigenvalues EBANDS = -2574.96995506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70243858 eV
energy without entropy = -445.70561903 energy(sigma->0) = -445.70349873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2250318E-02 (-0.2898458E-03)
number of electron 325.9999958 magnetization
augmentation part 9.1745083 magnetization
Broyden mixing:
rms(total) = 0.65364E-02 rms(broyden)= 0.65304E-02
rms(prec ) = 0.87994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.6854 2.3064 1.1192 1.0194 1.1021 1.1021 1.0054 1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37836.99772296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95729648
PAW double counting = 34865.05984170 -34195.44018708
entropy T*S EENTRO = 0.00317643
eigenvalues EBANDS = -2573.14618490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70468890 eV
energy without entropy = -445.70786533 energy(sigma->0) = -445.70574771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.7927397E-03 (-0.4587127E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1770645 magnetization
Broyden mixing:
rms(total) = 0.44377E-02 rms(broyden)= 0.44356E-02
rms(prec ) = 0.68789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.7953 2.2445 1.6128 1.0333 1.0333 1.1232 1.1232 0.9723 0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37836.84954605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94808761
PAW double counting = 34859.30281302 -34189.68595129
entropy T*S EENTRO = 0.00317652
eigenvalues EBANDS = -2573.28315288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70548164 eV
energy without entropy = -445.70865816 energy(sigma->0) = -445.70654048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2020343E-02 (-0.4348145E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1770131 magnetization
Broyden mixing:
rms(total) = 0.28578E-02 rms(broyden)= 0.28556E-02
rms(prec ) = 0.46269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
3.4065 2.4211 2.2572 1.0124 1.0124 1.0713 1.0713 1.1046 0.9068 0.7343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37837.42162788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97680439
PAW double counting = 34849.48623966 -34179.87917258
entropy T*S EENTRO = 0.00317615
eigenvalues EBANDS = -2572.73201314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70750199 eV
energy without entropy = -445.71067813 energy(sigma->0) = -445.70856070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2131754E-02 (-0.3508849E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1775129 magnetization
Broyden mixing:
rms(total) = 0.26667E-02 rms(broyden)= 0.26657E-02
rms(prec ) = 0.33797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
3.9166 2.5821 2.3814 1.0260 1.0260 1.0654 1.0654 1.0654 1.0654 0.9629
0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37837.67569151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98590920
PAW double counting = 34839.96499942 -34170.35973733
entropy T*S EENTRO = 0.00317508
eigenvalues EBANDS = -2572.48738003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70963374 eV
energy without entropy = -445.71280882 energy(sigma->0) = -445.71069210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1126936E-02 (-0.3162933E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1788719 magnetization
Broyden mixing:
rms(total) = 0.18669E-02 rms(broyden)= 0.18650E-02
rms(prec ) = 0.22311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
4.3455 2.6249 2.4098 1.2345 1.2345 1.0283 1.0283 1.1653 0.9865 0.9865
0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37837.50418852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98005502
PAW double counting = 34845.09733988 -34175.48966570
entropy T*S EENTRO = 0.00317497
eigenvalues EBANDS = -2572.65656775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71076067 eV
energy without entropy = -445.71393564 energy(sigma->0) = -445.71181900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5124960E-03 (-0.9950670E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1786165 magnetization
Broyden mixing:
rms(total) = 0.16678E-02 rms(broyden)= 0.16667E-02
rms(prec ) = 0.18650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6230
5.1185 2.7253 2.2037 2.0945 1.0086 1.0086 1.0143 1.0143 1.0455 1.0455
1.0513 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37837.35325785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97964533
PAW double counting = 34854.14722596 -34184.53880815
entropy T*S EENTRO = 0.00317508
eigenvalues EBANDS = -2572.80834496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71127317 eV
energy without entropy = -445.71444825 energy(sigma->0) = -445.71233153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1913168E-03 (-0.3381251E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1781101 magnetization
Broyden mixing:
rms(total) = 0.11597E-02 rms(broyden)= 0.11595E-02
rms(prec ) = 0.12948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6910
6.1242 3.0211 2.3599 2.3599 1.0777 1.0777 0.9145 0.9145 1.0020 1.0020
0.9498 0.9498 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37837.26090822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97898906
PAW double counting = 34856.32995707 -34186.72178145
entropy T*S EENTRO = 0.00317523
eigenvalues EBANDS = -2572.89998761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71146449 eV
energy without entropy = -445.71463972 energy(sigma->0) = -445.71252290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1187545E-03 (-0.3461414E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1783155 magnetization
Broyden mixing:
rms(total) = 0.60003E-03 rms(broyden)= 0.59908E-03
rms(prec ) = 0.68687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6853
6.6326 3.0784 2.4232 2.2631 1.0504 1.0504 1.0121 1.0121 0.9718 0.9718
1.0665 1.0665 0.9927 0.9927 0.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37837.09200927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97474391
PAW double counting = 34857.17938609 -34187.56988165
entropy T*S EENTRO = 0.00317540
eigenvalues EBANDS = -2573.06608915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71158324 eV
energy without entropy = -445.71475864 energy(sigma->0) = -445.71264171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4612423E-04 (-0.8138789E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1781145 magnetization
Broyden mixing:
rms(total) = 0.46352E-03 rms(broyden)= 0.46331E-03
rms(prec ) = 0.53111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
6.9532 3.1198 2.4732 2.2487 1.0657 1.0657 1.3253 1.3253 1.0069 1.0069
0.9421 0.9421 0.9202 0.9202 0.7423 0.7423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37837.04130637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97552192
PAW double counting = 34856.61341257 -34187.00442028
entropy T*S EENTRO = 0.00317540
eigenvalues EBANDS = -2573.11710403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71162937 eV
energy without entropy = -445.71480477 energy(sigma->0) = -445.71268783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3768001E-04 (-0.3815702E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1780408 magnetization
Broyden mixing:
rms(total) = 0.35969E-03 rms(broyden)= 0.35959E-03
rms(prec ) = 0.41195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6768
7.1930 3.1194 2.3971 2.3971 1.0135 1.0135 1.2775 1.2807 1.2807 0.9853
0.9853 1.0712 1.0712 0.9048 0.9048 0.8440 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37836.97529569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97536785
PAW double counting = 34855.64524504 -34186.03604180
entropy T*S EENTRO = 0.00317536
eigenvalues EBANDS = -2573.18320922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71166705 eV
energy without entropy = -445.71484241 energy(sigma->0) = -445.71272550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2689331E-04 (-0.2151479E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1780109 magnetization
Broyden mixing:
rms(total) = 0.21683E-03 rms(broyden)= 0.21673E-03
rms(prec ) = 0.25889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
7.4378 3.4238 2.5282 2.2772 2.2772 1.0513 1.0513 1.2952 1.2952 0.9276
0.9276 1.0067 1.0067 1.0380 1.0380 0.8994 0.8538 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37836.91172973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97492831
PAW double counting = 34854.41032323 -34184.80119261
entropy T*S EENTRO = 0.00317532
eigenvalues EBANDS = -2573.24628989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71169394 eV
energy without entropy = -445.71486926 energy(sigma->0) = -445.71275238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2657728E-04 (-0.3379081E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1780745 magnetization
Broyden mixing:
rms(total) = 0.18752E-03 rms(broyden)= 0.18728E-03
rms(prec ) = 0.20569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
7.7140 3.7772 2.8201 2.3356 2.3356 1.0436 1.0436 1.1704 1.1704 0.9791
0.9791 1.0794 1.0794 0.9185 0.9185 0.9855 0.8451 0.8451 0.7315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37836.82440276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97414935
PAW double counting = 34853.62777059 -34184.01879799
entropy T*S EENTRO = 0.00317530
eigenvalues EBANDS = -2573.33270642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71172052 eV
energy without entropy = -445.71489581 energy(sigma->0) = -445.71277895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6350831E-05 (-0.1341500E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1780745 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23121.97721722
-Hartree energ DENC = -37836.80525366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97436841
PAW double counting = 34853.66837038 -34184.05943074
entropy T*S EENTRO = 0.00317529
eigenvalues EBANDS = -2573.35204797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71172687 eV
energy without entropy = -445.71490216 energy(sigma->0) = -445.71278530
--------------------------------------------------------------------------------------------------------
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 -89.2878 2 -89.3291 3 -89.2861 4 -89.3076 5 -89.6327
6 -89.5904 7 -89.2092 8 -89.6422 9 -89.2056 10 -89.6370
11 -91.4866 12 -89.2490 13 -89.2962 14 -89.2628 15 -89.3575
16 -89.5939 17 -89.5775 18 -89.3272 19 -89.6345 20 -89.3434
21 -89.6447 22 -89.2837 23 -89.3440 24 -89.2869 25 -89.3051
26 -89.7901 27 -89.5768 28 -89.1732 29 -89.6432 30 -89.1985
31 -89.6345 32 -89.2538 33 -89.3042 34 -89.2614 35 -89.3543
36 -89.5057 37 -89.8202 38 -89.3540 39 -89.6315 40 -89.3801
41 -89.6444 42 -91.3468 43 -76.9529 44 -76.4999 45 -76.4539
46 -76.4592 47 -76.4281 48 -76.4235 49 -76.4574 50 -76.4586
51 -76.4800 52 -76.4668 53 -76.4498 54 -76.4556 55 -76.4733
56 -76.9206 57 -76.4593 58 -76.4531 59 -39.7143 60 -39.7700
61 -39.8014 62 -39.6883 63 -40.4536 64 -39.8001 65 -39.7716
66 -40.5343 67 -39.6388 68 -39.7772 69 -39.7987 70 -39.6805
71 -39.8002 72 -39.7677 73 -39.5329 74 -71.0421 75 -81.6328
76 -81.4786 77 -81.2271 78 -81.8356 79 -79.2285 80 -81.7963
E-fermi : -0.0525 XC(G=0): -5.5314 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2315 2.00000
2 -26.0667 2.00000
3 -25.8460 2.00000
4 -25.5167 2.00000
5 -25.3149 2.00000
6 -23.5552 2.00000
7 -21.2626 2.00000
8 -21.1902 2.00000
9 -21.1471 2.00000
10 -21.0571 2.00000
11 -20.9377 2.00000
12 -20.7722 2.00000
13 -20.6959 2.00000
14 -20.6930 2.00000
15 -20.6668 2.00000
16 -20.6610 2.00000
17 -20.6600 2.00000
18 -20.6568 2.00000
19 -20.6537 2.00000
20 -20.2219 2.00000
21 -20.1609 2.00000
22 -20.1298 2.00000
23 -16.5292 2.00000
24 -11.8636 2.00000
25 -11.2552 2.00000
26 -11.0626 2.00000
27 -10.7989 2.00000
28 -10.7528 2.00000
29 -10.6048 2.00000
30 -10.3597 2.00000
31 -10.2990 2.00000
32 -10.1939 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.127 26.690 0.002 0.001 0.000 0.003 0.001 0.000
26.690 37.248 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
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 29284.31416-34647.49941 28485.09677 95.79288 -34.12726 -50.86818
Hartree 33686.74426-28383.65433 32533.61708 25.20103 9.62211 5.91277
E(xc) -1328.69502 -1329.80385 -1327.59337 0.28029 -0.06642 -0.21044
Local -67227.52383 58768.51550-65252.94384 -112.38523 12.70323 27.76833
n-local 903.54477 906.10164 904.62655 2.03691 -3.49534 -0.19677
augment -25.18209 -20.43341 -22.47179 -1.22189 1.22701 2.65182
Kinetic 4562.65453 4542.14244 4514.72534 -10.34369 14.17159 14.11795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4134467 -20.0747642 -20.3866068 -0.6396955 0.0349181 -0.8245122
in kB 0.3149460 -15.2920961 -15.5296444 -0.4872927 0.0265991 -0.6280781
external PRESSURE = -10.1689315 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50358 7.78561 0.68834 0.003918 0.012124 -0.001941
6.50915 9.75508 4.81306 -0.008643 0.000539 -0.005803
0.75599 7.78235 2.08578 0.002040 -0.000254 0.006117
0.75674 9.71179 3.44765 -0.009724 0.008635 0.010171
6.55409 13.68707 4.73108 -0.001633 -0.046220 -0.030304
0.78406 13.60761 3.33310 -0.006178 -0.040491 0.007916
6.51144 11.62546 0.70055 -0.009909 0.018759 -0.031797
6.47633 5.81346 4.79028 0.001516 0.004490 -0.003635
0.76038 11.61400 2.07744 -0.033209 -0.008851 -0.038713
0.72791 5.79435 3.40382 0.002970 0.008182 0.007485
2.51873 16.59368 5.60355 0.082186 -0.160466 -0.009529
6.50670 7.79741 6.12483 0.005047 -0.002755 0.003774
6.50844 9.72302 10.17028 0.008216 0.015720 -0.014197
0.75941 7.81606 7.51494 0.006254 0.004460 0.003652
0.76401 9.79899 8.81156 -0.008825 -0.022663 -0.001412
6.51537 13.63014 10.26243 0.040055 -0.003668 0.001636
0.79860 13.72268 8.93794 -0.039539 -0.122106 0.105517
6.51771 11.74558 6.10799 -0.008457 -0.014937 -0.003264
6.47577 5.79371 10.21445 0.003860 0.007909 -0.006946
0.75907 11.79768 7.50593 -0.002723 -0.053294 0.010756
0.72977 5.81687 8.83346 0.004905 0.020473 -0.005644
2.67238 7.78582 0.68861 0.000868 -0.007255 -0.001125
2.67301 9.75994 4.80865 0.010117 -0.041900 -0.030035
4.58792 7.78650 2.08640 0.001579 0.019284 0.015406
4.59425 9.71582 3.45211 0.011553 0.023913 0.007652
2.71285 13.61186 4.67045 -0.018830 -0.055413 -0.050142
4.65386 13.63261 3.34605 -0.027815 -0.046506 0.040273
2.68889 11.60672 0.73390 0.017660 -0.018868 0.028471
2.64397 5.81054 4.78852 0.000358 0.009926 -0.001860
4.60958 11.62727 2.09243 0.037896 -0.011343 -0.035389
4.56021 5.79957 3.40526 -0.000098 0.006695 0.003859
2.67174 7.79816 6.11987 -0.001790 -0.014180 -0.001529
2.67914 9.72495 10.17647 -0.008670 -0.004286 -0.017528
4.58791 7.80660 7.50932 -0.001865 -0.003028 -0.006116
4.59195 9.77992 8.81043 0.006513 -0.004536 0.008067
2.68027 13.58503 10.31323 0.085203 0.015473 0.011061
4.56987 13.66907 8.92758 0.094096 -0.125840 0.069338
2.67374 11.73591 6.11921 0.002422 -0.052634 -0.002980
2.64505 5.79330 10.21578 -0.000897 0.004162 -0.005061
4.59749 11.76257 7.48953 -0.000970 -0.010593 0.035706
4.55980 5.81267 8.83154 -0.000141 0.008568 0.003312
4.66476 16.68657 7.97793 -0.218825 -0.017402 0.087584
2.68840 14.99045 5.63462 -0.096808 0.438915 -0.147420
0.85194 14.94728 2.30325 -0.003254 -0.030258 0.019391
2.56223 4.50680 5.86094 -0.009386 0.020364 -0.006243
0.64410 4.48152 2.34247 -0.007669 0.018234 0.007216
2.78447 14.92162 0.50219 0.033623 -0.011080 0.017161
1.05255 15.20938 8.22199 -0.127390 -0.030991 -0.054297
2.56092 4.48369 0.44347 -0.007151 0.014893 -0.007490
0.64698 4.52687 7.74463 -0.007952 0.019984 0.010657
6.52740 15.03197 5.73242 0.051469 0.061073 -0.003667
4.69942 14.96314 2.30872 0.008080 -0.025663 0.020038
6.39248 4.51160 5.86458 -0.006973 0.011736 -0.008158
4.47793 4.48823 2.34215 -0.008544 0.012031 0.008029
6.59638 14.95048 0.47840 0.006519 0.010045 -0.019823
4.52065 15.08796 8.03157 0.065158 0.081677 0.010675
6.39291 4.48431 0.44230 -0.009152 0.016513 -0.009011
4.47732 4.51950 7.74687 -0.006928 0.016024 0.008846
0.09411 15.02146 1.63896 -0.020921 0.033367 0.002019
7.15136 4.43428 6.51878 0.012379 -0.002500 0.007508
1.40116 4.39838 1.68844 0.011814 -0.001036 -0.007035
2.01730 15.03158 1.14621 -0.023392 0.019027 0.023478
0.27617 15.71069 7.91351 -0.034931 0.070770 -0.010584
7.14985 4.40116 1.09660 0.010362 -0.001900 0.005976
1.40707 4.44291 7.09244 0.011807 0.000083 -0.004998
7.20783 15.72374 5.61624 -0.097923 -0.011028 -0.038588
3.93330 15.02795 1.65044 -0.016765 0.022401 -0.001845
3.32055 4.42650 6.51504 0.012325 0.002903 0.007513
5.23467 4.40479 1.68783 0.011612 -0.001803 -0.007390
5.83813 15.03932 1.14027 -0.014839 0.008872 0.000655
3.31790 4.40184 1.09770 0.012139 -0.001545 0.007861
5.23697 4.43883 7.09371 0.012825 -0.001948 -0.006411
3.24082 19.11729 7.18092 -0.110577 0.470225 0.173144
3.68502 17.36632 6.67039 0.449920 0.312229 -0.283309
6.16604 17.17677 7.77579 0.074087 -0.142332 0.014276
2.62166 17.22187 4.15087 0.196366 -0.065633 0.020898
4.16158 17.32271 9.34244 -0.056054 0.034758 0.045855
1.04376 16.99241 6.08826 -0.116543 -0.028816 0.048542
3.17653 20.05387 7.38961 -0.015079 -0.439826 -0.072551
4.63036 18.08308 5.78804 -0.202748 -0.199590 0.066275
-----------------------------------------------------------------------------------
total drift: 0.040643 0.024210 0.036189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7117268678 eV
energy without entropy= -445.7149021596 energy(sigma->0) = -445.71278530
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.934 0.062 1.719
5 0.705 0.923 0.155 1.783
6 0.707 0.932 0.150 1.789
7 0.724 0.939 0.059 1.722
8 0.706 0.915 0.147 1.768
9 0.723 0.944 0.060 1.728
10 0.706 0.916 0.147 1.770
11 0.629 0.953 0.484 2.066
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.922 0.060 1.705
16 0.708 0.923 0.148 1.779
17 0.706 0.926 0.158 1.790
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.724 0.921 0.056 1.701
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.929 0.061 1.712
24 0.723 0.926 0.057 1.707
25 0.722 0.933 0.062 1.717
26 0.709 0.916 0.152 1.776
27 0.708 0.929 0.150 1.787
28 0.723 0.948 0.061 1.733
29 0.706 0.915 0.147 1.768
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.926 0.061 1.708
36 0.708 0.938 0.151 1.797
37 0.706 0.910 0.152 1.768
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.147 1.768
42 0.627 0.955 0.490 2.072
43 1.240 2.964 0.006 4.209
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.249 2.934 0.010 4.193
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.935 0.010 4.191
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.189
56 1.236 2.972 0.005 4.214
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 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
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 0.139 0.007 0.001 0.146
74 0.992 2.053 0.018 3.063
75 1.474 3.752 0.006 5.232
76 1.476 3.747 0.006 5.229
77 1.475 3.749 0.006 5.230
78 1.473 3.755 0.005 5.234
79 1.472 3.741 0.007 5.221
80 1.495 3.628 0.009 5.132
--------------------------------------------------
tot 61.80 110.46 4.99 177.26
total amount of memory used by VASP MPI-rank0 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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): 709.373
User time (sec): 707.885
System time (sec): 1.488
Elapsed time (sec): 709.453
Maximum memory used (kb): 1574520.
Average memory used (kb): N/A
Minor page faults: 164662
Major page faults: 0
Voluntary context switches: 7992