iterations/neb0_image06_iter34_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 15:50:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 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 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.35 5 2.35 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 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.320 0.657 0.522- 76 1.58 43 1.59 78 1.61 74 1.75
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.100 0.542 0.825- 48 1.67 16 2.34 36 2.35 20 2.41
18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.432- 43 1.67 27 2.34 6 2.35 38 2.39
27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 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 2.37 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 0.940- 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 0.600 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.69 28 2.35 17 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.350 0.464 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 0.691- 38 2.37 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.741- 77 1.58 75 1.59 56 1.60 74 1.79
43 0.357 0.595 0.517- 11 1.59 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.136 0.603 0.771- 63 0.98 17 1.67
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 0.858 0.593 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.744- 42 1.60 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 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.105- 47 1.01
63 0.058 0.623 0.717- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.945 0.621 0.524- 51 0.98
67 0.514 0.594 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 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.752 0.654- 79 0.96
74 0.470 0.687 0.622- 80 1.52 11 1.75 42 1.79
75 0.797 0.679 0.719- 42 1.59
76 0.313 0.677 0.384- 11 1.58
77 0.546 0.681 0.872- 42 1.58
78 0.127 0.669 0.572- 11 1.61
79 0.432 0.789 0.665- 73 0.96
80 0.585 0.705 0.516- 74 1.52
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)
0.848963800 0.307567650 0.063029400
0.849482430 0.385198290 0.444160570
0.098898730 0.307304580 0.192430240
0.098851060 0.383454440 0.317863060
0.856705430 0.541127590 0.436548630
0.103246790 0.537574430 0.307296610
0.848234430 0.458844220 0.066296960
0.845326870 0.229679860 0.442001530
0.099502500 0.458567200 0.191624740
0.095145330 0.228926680 0.313998000
0.320133390 0.656530100 0.521626840
0.849380530 0.307922680 0.565073170
0.849331380 0.384231930 0.938900560
0.099135410 0.308754380 0.693888330
0.099921910 0.387068930 0.813343450
0.850198550 0.537292550 0.948542630
0.100432710 0.541960150 0.824816020
0.850838510 0.464060480 0.561998280
0.845363050 0.228920120 0.942464530
0.099721730 0.465971960 0.691688560
0.095486370 0.229940590 0.815064850
0.349058690 0.307552430 0.063142830
0.349480640 0.385083720 0.443421020
0.599068050 0.307686790 0.192463250
0.600049920 0.383614060 0.318477990
0.354408550 0.539793900 0.432152730
0.606783160 0.539469910 0.310349680
0.352065560 0.458840190 0.067986940
0.345172660 0.229442790 0.441826340
0.601355100 0.459680500 0.195477460
0.595315450 0.229278150 0.314042220
0.348749640 0.307741850 0.564886470
0.350253090 0.384376880 0.939564850
0.598996010 0.308287650 0.693250730
0.599673070 0.386351140 0.812548870
0.348617720 0.536691870 0.950865280
0.597679750 0.539377120 0.824816830
0.350298490 0.463964670 0.563119340
0.345418520 0.228907410 0.942633300
0.601043130 0.464647530 0.691354330
0.595315180 0.229622330 0.814924030
0.603848620 0.658996390 0.741107080
0.356903100 0.594609250 0.517009480
0.111815900 0.589951390 0.210958810
0.334395560 0.177964890 0.540713510
0.084062800 0.177127920 0.216007990
0.364260410 0.589148490 0.046395450
0.135623000 0.602839370 0.770967270
0.334209610 0.177261440 0.041025050
0.084409060 0.179167590 0.714246900
0.858264080 0.593045990 0.532721090
0.613803840 0.591133730 0.212485180
0.834169780 0.178275140 0.541075800
0.584450480 0.177515800 0.215939530
0.861960740 0.589880450 0.043891560
0.594204570 0.595953520 0.743863650
0.834340490 0.177291930 0.040892530
0.584266440 0.178680820 0.714565670
0.012445290 0.593475720 0.150082560
0.933354880 0.175150910 0.601316550
0.183053910 0.173744640 0.155832700
0.263345480 0.593568750 0.105454050
0.058324000 0.622732880 0.716689060
0.933274520 0.173876080 0.101123030
0.183878960 0.175640690 0.654358480
0.944800730 0.621025780 0.523648690
0.513926880 0.594001410 0.151508950
0.433462560 0.174715340 0.600979970
0.683382550 0.174070740 0.155729920
0.762889430 0.593909030 0.104578790
0.433213650 0.173941890 0.101215780
0.683593300 0.175387380 0.654467890
0.435113640 0.751832830 0.653711540
0.469926250 0.686633860 0.621791320
0.797376070 0.679069590 0.719393670
0.312835560 0.677124460 0.384435810
0.545835630 0.681212290 0.871522970
0.127293900 0.668777200 0.571883680
0.432016200 0.789227160 0.664879820
0.584607530 0.705161860 0.515818120
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)
0.84896380 0.30756765 0.06302940
0.84948243 0.38519829 0.44416057
0.09889873 0.30730458 0.19243024
0.09885106 0.38345444 0.31786306
0.85670543 0.54112759 0.43654863
0.10324679 0.53757443 0.30729661
0.84823443 0.45884422 0.06629696
0.84532687 0.22967986 0.44200153
0.09950250 0.45856720 0.19162474
0.09514533 0.22892668 0.31399800
0.32013339 0.65653010 0.52162684
0.84938053 0.30792268 0.56507317
0.84933138 0.38423193 0.93890056
0.09913541 0.30875438 0.69388833
0.09992191 0.38706893 0.81334345
0.85019855 0.53729255 0.94854263
0.10043271 0.54196015 0.82481602
0.85083851 0.46406048 0.56199828
0.84536305 0.22892012 0.94246453
0.09972173 0.46597196 0.69168856
0.09548637 0.22994059 0.81506485
0.34905869 0.30755243 0.06314283
0.34948064 0.38508372 0.44342102
0.59906805 0.30768679 0.19246325
0.60004992 0.38361406 0.31847799
0.35440855 0.53979390 0.43215273
0.60678316 0.53946991 0.31034968
0.35206556 0.45884019 0.06798694
0.34517266 0.22944279 0.44182634
0.60135510 0.45968050 0.19547746
0.59531545 0.22927815 0.31404222
0.34874964 0.30774185 0.56488647
0.35025309 0.38437688 0.93956485
0.59899601 0.30828765 0.69325073
0.59967307 0.38635114 0.81254887
0.34861772 0.53669187 0.95086528
0.59767975 0.53937712 0.82481683
0.35029849 0.46396467 0.56311934
0.34541852 0.22890741 0.94263330
0.60104313 0.46464753 0.69135433
0.59531518 0.22962233 0.81492403
0.60384862 0.65899639 0.74110708
0.35690310 0.59460925 0.51700948
0.11181590 0.58995139 0.21095881
0.33439556 0.17796489 0.54071351
0.08406280 0.17712792 0.21600799
0.36426041 0.58914849 0.04639545
0.13562300 0.60283937 0.77096727
0.33420961 0.17726144 0.04102505
0.08440906 0.17916759 0.71424690
0.85826408 0.59304599 0.53272109
0.61380384 0.59113373 0.21248518
0.83416978 0.17827514 0.54107580
0.58445048 0.17751580 0.21593953
0.86196074 0.58988045 0.04389156
0.59420457 0.59595352 0.74386365
0.83434049 0.17729193 0.04089253
0.58426644 0.17868082 0.71456567
0.01244529 0.59347572 0.15008256
0.93335488 0.17515091 0.60131655
0.18305391 0.17374464 0.15583270
0.26334548 0.59356875 0.10545405
0.05832400 0.62273288 0.71668906
0.93327452 0.17387608 0.10112303
0.18387896 0.17564069 0.65435848
0.94480073 0.62102578 0.52364869
0.51392688 0.59400141 0.15150895
0.43346256 0.17471534 0.60097997
0.68338255 0.17407074 0.15572992
0.76288943 0.59390903 0.10457879
0.43321365 0.17394189 0.10121578
0.68359330 0.17538738 0.65446789
0.43511364 0.75183283 0.65371154
0.46992625 0.68663386 0.62179132
0.79737607 0.67906959 0.71939367
0.31283556 0.67712446 0.38443581
0.54583563 0.68121229 0.87152297
0.12729390 0.66877720 0.57188368
0.43201620 0.78922716 0.66487982
0.58460753 0.70516186 0.51581812
position of ions in cartesian coordinates (Angst):
6.50569450 7.78951982 0.68306600
6.50966881 9.75560893 4.81348358
0.75787086 7.78285725 2.08541654
0.75750556 9.71144384 3.44476463
6.56501938 13.70470557 4.73099101
0.79119048 13.61471753 3.33025326
6.50010526 11.62078048 0.71847739
6.47782434 5.81691807 4.79008550
0.76249761 11.61376462 2.07668713
0.72910818 5.79784288 3.40287797
2.45321418 16.62741262 5.65300569
6.50888794 7.79851138 6.12384486
6.50851130 9.73113471 10.17510948
0.75968456 7.81957518 7.51984824
0.76571159 9.80298513 8.81441444
6.51515651 13.60757858 10.27960310
0.76962590 13.72579115 8.93874566
6.52006059 11.75288853 6.09052148
6.47810159 5.79767674 10.21373315
0.76417759 11.80129905 7.49600876
0.73172160 5.82352137 8.83306970
2.67487165 7.78913435 0.68429527
2.67810509 9.75270731 4.80546888
4.59071837 7.79253718 2.08577428
4.59824254 9.71548641 3.45142878
2.71586816 13.67092827 4.68335149
4.64984003 13.66272283 3.36334017
2.69791359 11.62067842 0.73679215
2.64509261 5.81091399 4.78818692
4.60824427 11.64196028 2.11844006
4.56196182 5.80674428 3.40335719
2.67250337 7.79393164 6.12182155
2.68402445 9.73480574 10.18230857
4.59016632 7.80775468 7.51293841
4.59535470 9.78480624 8.80580337
2.67149245 13.59236564 10.30477426
4.58007969 13.66037282 8.93875444
2.68437236 11.75046203 6.10267070
2.64697666 5.79735485 10.21556216
4.60585361 11.76775627 7.49238663
4.56195976 5.81546105 8.83154359
4.62735236 16.68987437 8.03157011
2.73498415 15.05919279 5.60296616
0.85685642 14.94122689 2.28621547
2.56250662 4.50717440 5.85985289
0.64418164 4.48597713 2.34093475
2.79136395 14.92089249 0.50279955
1.03929261 15.26763045 8.35517276
2.56108166 4.48935868 0.44459913
0.64683507 4.53763422 7.74047936
6.57696347 15.01960135 5.77323696
4.70364021 14.97117107 2.30275714
6.39232644 4.51503185 5.86377912
4.47870247 4.49580065 2.34019283
6.60529135 14.93943025 0.47566425
4.55344904 15.09323804 8.06144378
6.39363461 4.49013088 0.44316298
4.47729216 4.52530618 7.74393395
0.09536950 15.03048478 1.62648372
7.15239178 4.43590698 6.51662379
1.40276042 4.40029150 1.68879949
2.01804275 15.03284088 1.14283296
0.44694264 15.77145747 7.76694568
7.15177597 4.40362038 1.09589657
1.40908286 4.44831124 7.09145298
7.24010247 15.72822311 5.67491700
3.93827307 15.04379851 1.64194188
3.32166694 4.42487564 6.51297619
5.23682882 4.40855038 1.68768563
5.84609799 15.04145888 1.13334754
3.31975952 4.40528709 1.09690172
5.23844382 4.44189586 7.09263869
3.33431933 19.04106862 7.08444192
3.60109185 17.38982647 6.73851420
6.11037256 17.19825225 7.79625624
2.39729018 17.14898950 4.16623083
4.18279302 17.25251870 9.44492102
0.97546589 16.93758512 6.19765213
3.31058334 19.98812490 7.20547548
4.47990596 17.85907030 5.59005508
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2363
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096567E+04 (-0.1161284E+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 = 23436.97024072
-Hartree energ DENC = -37610.63444921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45989722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01653642
eigenvalues EBANDS = -540.29954884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.56695635 eV
energy without entropy = 2096.58349277 energy(sigma->0) = 2096.57246849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237185E+04 (-0.2151571E+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 = 23436.97024072
-Hartree energ DENC = -37610.63444921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45989722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341704
eigenvalues EBANDS = -2777.50432496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.61786632 eV
energy without entropy = -140.62128335 energy(sigma->0) = -140.61900533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3216466E+03 (-0.3184625E+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 = 23436.97024072
-Hartree energ DENC = -37610.63444921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45989722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00322062
eigenvalues EBANDS = -3099.15068565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.26442341 eV
energy without entropy = -462.26764404 energy(sigma->0) = -462.26549695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1247845E+02 (-0.1241422E+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 = 23436.97024072
-Hartree energ DENC = -37610.63444921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45989722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343367
eigenvalues EBANDS = -3111.62935098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.74287571 eV
energy without entropy = -474.74630937 energy(sigma->0) = -474.74402026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4389660E+00 (-0.4385985E+00)
number of electron 325.9999840 magnetization
augmentation part 11.8268073 magnetization
Broyden mixing:
rms(total) = 0.42254E+01 rms(broyden)= 0.42212E+01
rms(prec ) = 0.43792E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -37610.63444921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.45989722
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344261
eigenvalues EBANDS = -3112.06832594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.18184172 eV
energy without entropy = -475.18528432 energy(sigma->0) = -475.18298925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2938935E+02 (-0.1255061E+02)
number of electron 325.9999849 magnetization
augmentation part 9.5036038 magnetization
Broyden mixing:
rms(total) = 0.24849E+01 rms(broyden)= 0.24840E+01
rms(prec ) = 0.25117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38003.66003954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.30124883
PAW double counting = 19920.72634180 -19251.27037060
entropy T*S EENTRO = 0.00380213
eigenvalues EBANDS = -2708.74559364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79249609 eV
energy without entropy = -445.79629822 energy(sigma->0) = -445.79376347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1527740E+00 (-0.1601627E+01)
number of electron 325.9999849 magnetization
augmentation part 8.9346897 magnetization
Broyden mixing:
rms(total) = 0.10489E+01 rms(broyden)= 0.10487E+01
rms(prec ) = 0.10739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
1.1985 1.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38073.43207883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23087088
PAW double counting = 28339.31662114 -27669.95743456
entropy T*S EENTRO = 0.00327166
eigenvalues EBANDS = -2644.95863528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94527007 eV
energy without entropy = -445.94854173 energy(sigma->0) = -445.94636063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5063639E+00 (-0.1866895E+00)
number of electron 325.9999849 magnetization
augmentation part 9.1597154 magnetization
Broyden mixing:
rms(total) = 0.44926E+00 rms(broyden)= 0.44922E+00
rms(prec ) = 0.46277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
1.0410 1.0410 2.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38088.07198110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.10304961
PAW double counting = 31658.63941807 -30989.01752475
entropy T*S EENTRO = 0.00314912
eigenvalues EBANDS = -2631.94713204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43890616 eV
energy without entropy = -445.44205529 energy(sigma->0) = -445.43995587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5265107E-01 (-0.5325728E-01)
number of electron 325.9999849 magnetization
augmentation part 9.2201032 magnetization
Broyden mixing:
rms(total) = 0.85884E-01 rms(broyden)= 0.85839E-01
rms(prec ) = 0.91224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
2.4907 1.0908 1.0908 1.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38136.06480783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26828746
PAW double counting = 34726.33020969 -34056.92359722
entropy T*S EENTRO = 0.00321951
eigenvalues EBANDS = -2587.85168162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38625509 eV
energy without entropy = -445.38947460 energy(sigma->0) = -445.38732826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7520707E-02 (-0.1279082E-01)
number of electron 325.9999849 magnetization
augmentation part 9.1786666 magnetization
Broyden mixing:
rms(total) = 0.50679E-01 rms(broyden)= 0.50642E-01
rms(prec ) = 0.54258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
2.4246 1.6604 0.9796 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38147.02461569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00020756
PAW double counting = 35087.36365770 -34417.92471172
entropy T*S EENTRO = 0.00345668
eigenvalues EBANDS = -2577.66388525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39377580 eV
energy without entropy = -445.39723248 energy(sigma->0) = -445.39492802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4751694E-02 (-0.2312407E-02)
number of electron 325.9999849 magnetization
augmentation part 9.1888818 magnetization
Broyden mixing:
rms(total) = 0.21761E-01 rms(broyden)= 0.21743E-01
rms(prec ) = 0.25039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
2.5227 1.8767 1.0150 1.0150 1.0344 1.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38146.95858649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91646549
PAW double counting = 34970.51381827 -34300.96241134
entropy T*S EENTRO = 0.00351378
eigenvalues EBANDS = -2577.76344213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39852749 eV
energy without entropy = -445.40204127 energy(sigma->0) = -445.39969875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2214946E-02 (-0.5098780E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1920950 magnetization
Broyden mixing:
rms(total) = 0.12302E-01 rms(broyden)= 0.12296E-01
rms(prec ) = 0.15343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
2.7582 2.4790 0.9546 1.1063 1.1063 1.0394 1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38149.68273690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06715171
PAW double counting = 34963.51685679 -34293.96464284
entropy T*S EENTRO = 0.00359707
eigenvalues EBANDS = -2575.19308318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40074244 eV
energy without entropy = -445.40433951 energy(sigma->0) = -445.40194146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2811602E-02 (-0.3816293E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1870761 magnetization
Broyden mixing:
rms(total) = 0.72178E-02 rms(broyden)= 0.72107E-02
rms(prec ) = 0.93206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
2.6889 2.3686 0.9959 0.9959 1.0487 1.0487 0.9982 0.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38152.01095283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16770953
PAW double counting = 34932.85564997 -34263.29455803
entropy T*S EENTRO = 0.00375673
eigenvalues EBANDS = -2572.97727433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40355404 eV
energy without entropy = -445.40731077 energy(sigma->0) = -445.40480628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.6997950E-03 (-0.7605281E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1904233 magnetization
Broyden mixing:
rms(total) = 0.52731E-02 rms(broyden)= 0.52703E-02
rms(prec ) = 0.75010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
2.7797 2.3232 1.3905 0.9939 0.9939 1.0961 1.0961 0.9755 0.7018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38151.93593816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16006808
PAW double counting = 34928.61924284 -34259.05803748
entropy T*S EENTRO = 0.00378913
eigenvalues EBANDS = -2573.04549316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40425383 eV
energy without entropy = -445.40804296 energy(sigma->0) = -445.40551688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1621638E-02 (-0.5291984E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1902704 magnetization
Broyden mixing:
rms(total) = 0.32742E-02 rms(broyden)= 0.32712E-02
rms(prec ) = 0.51639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
3.1656 2.4011 2.1962 0.9849 0.9849 1.0584 1.0584 1.0727 0.8044 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38152.56472764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18629784
PAW double counting = 34922.50075613 -34252.94862399
entropy T*S EENTRO = 0.00380335
eigenvalues EBANDS = -2572.43549609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40587547 eV
energy without entropy = -445.40967882 energy(sigma->0) = -445.40714326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2485520E-02 (-0.3994654E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1908854 magnetization
Broyden mixing:
rms(total) = 0.36795E-02 rms(broyden)= 0.36779E-02
rms(prec ) = 0.43693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
3.7532 2.4463 2.4463 0.9647 0.9647 1.0342 1.0342 1.0148 1.0148 0.8951
0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38153.04751419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19686413
PAW double counting = 34912.90698097 -34243.35706118
entropy T*S EENTRO = 0.00385176
eigenvalues EBANDS = -2571.96359741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40836099 eV
energy without entropy = -445.41221276 energy(sigma->0) = -445.40964491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1075288E-02 (-0.2841503E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1917181 magnetization
Broyden mixing:
rms(total) = 0.22037E-02 rms(broyden)= 0.22018E-02
rms(prec ) = 0.26430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
3.8667 2.5231 2.5231 1.0632 1.0632 1.0428 1.0428 1.0168 1.0216 1.0216
0.7398 0.7398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38153.19803241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20268117
PAW double counting = 34916.25697030 -34246.70720407
entropy T*S EENTRO = 0.00386728
eigenvalues EBANDS = -2571.81983348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40943628 eV
energy without entropy = -445.41330356 energy(sigma->0) = -445.41072537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5441788E-03 (-0.1818240E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1920599 magnetization
Broyden mixing:
rms(total) = 0.20144E-02 rms(broyden)= 0.20122E-02
rms(prec ) = 0.22903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
4.5469 2.7251 2.3504 1.0182 1.0182 1.2762 1.2762 1.0000 1.0000 1.0453
1.0453 0.8231 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38153.11075506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20099661
PAW double counting = 34923.11745635 -34253.56744251
entropy T*S EENTRO = 0.00383571
eigenvalues EBANDS = -2571.90618648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40998046 eV
energy without entropy = -445.41381617 energy(sigma->0) = -445.41125903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3731502E-03 (-0.5024846E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1917011 magnetization
Broyden mixing:
rms(total) = 0.17071E-02 rms(broyden)= 0.17068E-02
rms(prec ) = 0.18787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
5.4849 2.8027 2.3018 2.3018 1.0429 1.0429 0.9722 0.9722 1.0205 1.0205
0.9060 0.9060 0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38153.03087197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19928833
PAW double counting = 34925.55928947 -34256.00963582
entropy T*S EENTRO = 0.00378383
eigenvalues EBANDS = -2571.98432238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41035361 eV
energy without entropy = -445.41413744 energy(sigma->0) = -445.41161489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1823350E-03 (-0.3185607E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1917160 magnetization
Broyden mixing:
rms(total) = 0.93716E-03 rms(broyden)= 0.93684E-03
rms(prec ) = 0.10501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
6.3232 3.0738 2.3537 2.3537 1.0841 1.0841 0.9894 0.9894 1.0756 1.0756
0.9774 0.9774 0.8730 0.8730 0.7987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38152.92186634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19743693
PAW double counting = 34928.18530174 -34258.63432745
entropy T*S EENTRO = 0.00375171
eigenvalues EBANDS = -2572.09294746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41053594 eV
energy without entropy = -445.41428765 energy(sigma->0) = -445.41178651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.8113156E-04 (-0.1885309E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1915635 magnetization
Broyden mixing:
rms(total) = 0.36869E-03 rms(broyden)= 0.36790E-03
rms(prec ) = 0.45972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
6.5712 3.1030 2.3930 2.3930 1.1245 1.1245 1.1892 1.1892 1.0192 1.0192
0.9311 0.9311 0.9188 0.9188 0.7791 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38152.82659735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19692120
PAW double counting = 34928.62563159 -34259.07470810
entropy T*S EENTRO = 0.00373845
eigenvalues EBANDS = -2572.18771780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41061708 eV
energy without entropy = -445.41435553 energy(sigma->0) = -445.41186323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3653280E-04 (-0.3951440E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1914792 magnetization
Broyden mixing:
rms(total) = 0.28672E-03 rms(broyden)= 0.28662E-03
rms(prec ) = 0.35581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
6.9363 3.2551 2.5418 2.2235 1.8342 1.0938 1.0938 0.9899 0.9899 0.9643
0.9643 1.1377 1.0317 1.0317 0.9273 0.8100 0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38152.75944756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19660263
PAW double counting = 34927.81584035 -34258.26481260
entropy T*S EENTRO = 0.00373167
eigenvalues EBANDS = -2572.25468302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41065361 eV
energy without entropy = -445.41438528 energy(sigma->0) = -445.41189750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3737208E-04 (-0.2607864E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1914876 magnetization
Broyden mixing:
rms(total) = 0.17497E-03 rms(broyden)= 0.17490E-03
rms(prec ) = 0.21729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7371
7.4285 3.6682 2.6645 2.3204 2.3204 1.1119 1.1119 1.1053 1.1053 1.0440
1.0440 0.9464 0.9464 0.9599 0.9599 0.9376 0.7967 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38152.66631086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19638033
PAW double counting = 34926.36390293 -34256.81315060
entropy T*S EENTRO = 0.00371840
eigenvalues EBANDS = -2572.34734610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41069098 eV
energy without entropy = -445.41440938 energy(sigma->0) = -445.41193045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1787125E-04 (-0.2863075E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1914759 magnetization
Broyden mixing:
rms(total) = 0.16217E-03 rms(broyden)= 0.16203E-03
rms(prec ) = 0.18016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
7.4552 3.7767 2.7047 2.3309 2.3309 1.1130 1.1130 1.0868 1.0868 0.9477
0.9477 1.0735 1.0735 0.9399 0.9399 0.9408 0.8059 0.8059 0.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38152.60004377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19590098
PAW double counting = 34925.74625931 -34256.19575940
entropy T*S EENTRO = 0.00370737
eigenvalues EBANDS = -2572.41288826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41070885 eV
energy without entropy = -445.41441623 energy(sigma->0) = -445.41194464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6459388E-05 (-0.1332969E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1914759 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23436.97024072
-Hartree energ DENC = -38152.57575949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19576454
PAW double counting = 34925.78513297 -34256.23455902
entropy T*S EENTRO = 0.00370481
eigenvalues EBANDS = -2572.43711404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41071531 eV
energy without entropy = -445.41442012 energy(sigma->0) = -445.41195025
--------------------------------------------------------------------------------------------------------
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 -89.2406 2 -89.2773 3 -89.2377 4 -89.2523 5 -89.6001
6 -89.5523 7 -89.1568 8 -89.6053 9 -89.1597 10 -89.5984
11 -91.6690 12 -89.2097 13 -89.2577 14 -89.2300 15 -89.3329
16 -89.4984 17 -89.5523 18 -89.2701 19 -89.5933 20 -89.3113
21 -89.6069 22 -89.2377 23 -89.3072 24 -89.2410 25 -89.2487
26 -89.7813 27 -89.5411 28 -89.1154 29 -89.6115 30 -89.1617
31 -89.5994 32 -89.2198 33 -89.2587 34 -89.2200 35 -89.3095
36 -89.4396 37 -89.7565 38 -89.3232 39 -89.5935 40 -89.3229
41 -89.6045 42 -91.4837 43 -77.0456 44 -76.4296 45 -76.4264
46 -76.4243 47 -76.3515 48 -76.3718 49 -76.4254 50 -76.4302
51 -76.4589 52 -76.4106 53 -76.4175 54 -76.4228 55 -76.4234
56 -76.8961 57 -76.4254 58 -76.4209 59 -39.6315 60 -39.7366
61 -39.7661 62 -39.5825 63 -40.4191 64 -39.7636 65 -39.7425
66 -40.5918 67 -39.5605 68 -39.7468 69 -39.7633 70 -39.6447
71 -39.7657 72 -39.7339 73 -39.5131 74 -71.3683 75 -81.6379
76 -81.5747 77 -81.3992 78 -82.1953 79 -79.1562 80 -82.1054
E-fermi : 0.0130 XC(G=0): -5.5279 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5335 2.00000
2 -26.1779 2.00000
3 -25.9779 2.00000
4 -25.6800 2.00000
5 -25.4441 2.00000
6 -23.5568 2.00000
7 -21.2287 2.00000
8 -21.1881 2.00000
9 -21.1606 2.00000
10 -21.1170 2.00000
11 -20.9558 2.00000
12 -20.7466 2.00000
13 -20.6293 2.00000
14 -20.6279 2.00000
15 -20.6274 2.00000
16 -20.6264 2.00000
17 -20.6237 2.00000
18 -20.6117 2.00000
19 -20.5914 2.00000
20 -20.1885 2.00000
21 -20.1287 2.00000
22 -20.0597 2.00000
23 -16.8818 2.00000
24 -11.8154 2.00000
25 -11.2375 2.00000
26 -11.1689 2.00000
27 -10.7625 2.00000
28 -10.7491 2.00000
29 -10.6088 2.00000
30 -10.3792 2.00000
31 -10.3383 2.00000
32 -10.1735 2.00000
33 -10.0557 2.00000
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162 -1.2094 2.00000
163 -1.1890 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
19.122 26.682 0.002 0.001 0.000 0.003 0.001 0.000
26.682 37.237 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 4.285 -0.000 -0.000 7.990
0.003 0.004 7.990 -0.001 -0.000 14.908 -0.001 -0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.908
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 29561.08289-35054.42141 28930.24320 129.63262 -26.22130 -20.57388
Hartree 33993.35197-28771.13125 32930.25026 52.38172 1.83459 19.17618
E(xc) -1328.98759 -1329.99924 -1327.65353 0.31955 -0.10997 -0.10512
Local -67818.95979 59557.95616-66080.27240 -174.77547 12.18999 -13.13551
n-local 902.05800 904.42795 906.82676 0.90688 -1.82617 -1.00059
augment -24.31032 -19.28349 -24.20192 -0.88678 1.16150 2.50718
Kinetic 4572.23853 4551.26505 4498.59734 -7.94603 13.32078 11.40269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.0303583 -16.6295834 -21.6536324 -0.3675188 0.3494293 -1.7290496
in kB 0.7848828 -12.6677048 -16.4948102 -0.2799601 0.2661803 -1.3171159
external PRESSURE = -9.4592107 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)
-----------------------------------------------------------------------------------
6.50569 7.78952 0.68307 0.004652 0.003370 0.050414
6.50967 9.75561 4.81348 0.019911 -0.006115 -0.038803
0.75787 7.78286 2.08542 0.003094 0.017255 -0.042394
0.75751 9.71144 3.44476 0.011937 0.012859 0.047245
6.56502 13.70471 4.73099 0.017100 -0.034934 -0.000902
0.79119 13.61472 3.33025 -0.006508 -0.009604 0.012962
6.50011 11.62078 0.71848 0.056665 0.015740 0.020309
6.47782 5.81692 4.79009 -0.002137 0.003403 -0.019932
0.76250 11.61376 2.07669 0.017922 0.011334 -0.004108
0.72911 5.79784 3.40288 -0.000377 0.002946 0.021984
2.45321 16.62741 5.65301 -0.082672 -0.358068 0.012540
6.50889 7.79851 6.12384 -0.001589 0.008979 0.050666
6.50851 9.73113 10.17511 -0.000894 -0.013836 -0.061203
0.75968 7.81958 7.51985 0.006454 0.025320 -0.053052
0.76571 9.80299 8.81441 0.009187 0.053173 0.026267
6.51516 13.60758 10.27960 -0.049235 0.031568 -0.063864
0.76963 13.72579 8.93875 0.133901 0.049095 0.090960
6.52006 11.75289 6.09052 0.007947 -0.028958 0.125181
6.47810 5.79768 10.21373 -0.004169 0.002648 -0.020606
0.76418 11.80130 7.49601 0.002988 0.006632 -0.071803
0.73172 5.82352 8.83307 -0.000655 0.001124 0.026949
2.67487 7.78913 0.68430 0.001873 0.012011 0.049600
2.67811 9.75271 4.80547 -0.022236 0.057203 -0.023353
4.59072 7.79254 2.08577 -0.000984 -0.004467 -0.047700
4.59824 9.71549 3.45143 -0.009596 0.038287 0.034948
2.71587 13.67093 4.68335 -0.039104 -0.526131 -0.279874
4.64984 13.66272 3.36334 0.032769 -0.087156 -0.042258
2.69791 11.62068 0.73679 -0.018951 -0.049177 0.065968
2.64509 5.81091 4.78819 0.001826 0.011722 -0.023231
4.60824 11.64196 2.11844 -0.002026 0.003466 -0.064602
4.56196 5.80674 3.40336 -0.000344 -0.004660 0.025384
2.67250 7.79393 6.12182 0.003430 0.038929 0.042092
2.68402 9.73481 10.18231 -0.001068 -0.006873 -0.058295
4.59017 7.80775 7.51294 0.000217 0.006742 -0.051985
4.59535 9.78481 8.80580 -0.007549 -0.014883 0.079270
2.67149 13.59237 10.30477 0.078809 -0.035157 0.004351
4.58008 13.66037 8.93875 -0.007895 -0.079113 0.092183
2.68437 11.75046 6.10267 -0.011760 0.017868 0.083050
2.64698 5.79735 10.21556 0.003025 0.002175 -0.022478
4.60585 11.76776 7.49239 -0.028188 -0.018311 -0.119602
4.56196 5.81546 8.83154 -0.000974 0.003826 0.021778
4.62735 16.68987 8.03157 0.087972 -0.177591 0.036083
2.73498 15.05919 5.60297 -0.099365 -0.133639 0.365778
0.85686 14.94123 2.28622 -0.016171 0.037734 0.020988
2.56251 4.50717 5.85985 -0.000685 0.002477 -0.004939
0.64418 4.48598 2.34093 -0.000649 -0.006603 0.007320
2.79136 14.92089 0.50280 -0.026029 0.020614 0.008422
1.03929 15.26763 8.35517 0.095534 -0.074389 -0.199667
2.56108 4.48936 0.44460 -0.000562 -0.004489 -0.005351
0.64684 4.53763 7.74048 -0.000149 -0.006353 0.007878
6.57696 15.01960 5.77324 -0.043679 -0.043117 0.019435
4.70364 14.97117 2.30276 0.006018 0.059625 -0.013379
6.39233 4.51503 5.86378 -0.001453 -0.007383 -0.006906
4.47870 4.49580 2.34019 -0.001557 -0.006042 0.005611
6.60529 14.93943 0.47566 -0.029059 0.078852 0.037438
4.55345 15.09324 8.06144 -0.092883 -0.098213 -0.140080
6.39363 4.49013 0.44316 -0.000665 -0.005308 -0.006872
4.47729 4.52531 7.74393 0.000174 -0.005943 0.006937
0.09537 15.03048 1.62648 -0.002539 -0.035860 0.015164
7.15239 4.43591 6.51662 0.006408 0.008822 0.005854
1.40276 4.40029 1.68880 0.005876 0.008687 -0.006575
2.01804 15.03284 1.14283 0.023100 0.006027 0.004740
0.44694 15.77146 7.76695 -0.181159 -0.210814 0.210592
7.15178 4.40362 1.09590 0.005930 0.008422 0.005018
1.40908 4.44831 7.09145 0.006485 0.008161 -0.006763
7.24010 15.72822 5.67492 -0.117887 -0.005261 -0.155003
3.93827 15.04380 1.64194 -0.005666 -0.035575 0.030024
3.32167 4.42488 6.51298 0.008431 0.012868 0.005836
5.23683 4.40855 1.68769 0.005612 0.010295 -0.005944
5.84610 15.04146 1.13335 -0.018365 -0.005506 0.013765
3.31976 4.40529 1.09690 0.005246 0.008097 0.006585
5.23844 4.44190 7.09264 0.007304 0.006362 -0.006466
3.33432 19.04107 7.08444 -0.101100 -0.063289 0.080561
3.60109 17.38983 6.73851 0.503589 0.380336 -0.706298
6.11037 17.19825 7.79626 0.115111 0.141008 -0.196305
2.39729 17.14899 4.16623 0.152436 0.514828 -0.204612
4.18279 17.25252 9.44492 -0.293761 0.245600 -0.121532
0.97547 16.93759 6.19765 -0.174421 0.110833 0.151599
3.31058 19.98812 7.20548 -0.057838 0.375899 0.080232
4.47991 17.85907 5.59006 0.115622 -0.280404 0.786775
-----------------------------------------------------------------------------------
total drift: 0.049411 0.036204 0.042798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4107153111 eV
energy without entropy= -445.4144201164 energy(sigma->0) = -445.41195025
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.155 1.782
6 0.707 0.930 0.150 1.787
7 0.724 0.943 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.942 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.630 0.964 0.500 2.095
12 0.724 0.929 0.057 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.919 0.060 1.702
16 0.709 0.930 0.150 1.790
17 0.705 0.919 0.158 1.782
18 0.723 0.926 0.057 1.706
19 0.706 0.918 0.148 1.772
20 0.723 0.916 0.055 1.694
21 0.706 0.916 0.148 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.707
25 0.722 0.936 0.063 1.720
26 0.707 0.920 0.158 1.785
27 0.708 0.928 0.151 1.788
28 0.723 0.947 0.060 1.730
29 0.706 0.915 0.147 1.769
30 0.723 0.941 0.059 1.723
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.931 0.062 1.715
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.709 0.934 0.150 1.793
37 0.706 0.911 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 0.923 0.057 1.702
41 0.706 0.916 0.148 1.769
42 0.625 0.955 0.493 2.074
43 1.237 2.984 0.006 4.227
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.939 0.010 4.193
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.938 0.010 4.193
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.191
56 1.236 2.976 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.150 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 0.150 0.006 0.000 0.156
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 0.137 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 0.141 0.007 0.001 0.149
74 1.004 2.028 0.016 3.048
75 1.474 3.754 0.006 5.234
76 1.476 3.753 0.006 5.235
77 1.476 3.748 0.006 5.229
78 1.473 3.759 0.005 5.237
79 1.471 3.750 0.008 5.230
80 1.497 3.617 0.008 5.122
--------------------------------------------------
tot 61.80 110.48 5.01 177.29
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 715.388
User time (sec): 713.796
System time (sec): 1.592
Elapsed time (sec): 715.585
Maximum memory used (kb): 1569008.
Average memory used (kb): N/A
Minor page faults: 163409
Major page faults: 0
Voluntary context switches: 9504