./iterations/neb0_image05_iter40_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 17:12:18
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 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.38
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- 2 2.35 9 2.35 23 2.35 3 2.36
5 0.855 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.35 9 2.36
7 0.849 0.459 0.066- 13 2.35 9 2.35 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 0.100 0.459 0.192- 28 2.35 4 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.328 0.656 0.519- 76 1.60 43 1.61 78 1.63 74 1.75
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 7 2.35 35 2.35 15 2.35 1 2.37
14 0.099 0.308 0.693- 12 2.36 32 2.36 15 2.37 21 2.39
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.849 0.538 0.947- 55 1.69 17 2.35 37 2.36 7 2.38
17 0.102 0.541 0.825- 48 1.71 36 2.33 16 2.35 20 2.40
18 0.850 0.464 0.563- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.692- 18 2.36 38 2.37 17 2.40 15 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.37 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.383 0.319- 2 2.35 23 2.35 30 2.35 24 2.36
26 0.355 0.538 0.431- 43 1.69 27 2.34 6 2.34 38 2.37
27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.35 9 2.35 36 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 0.601 0.459 0.194- 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 2.39
32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.36 29 2.39
33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.37
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.348 0.537 0.951- 47 1.69 17 2.33 37 2.34 28 2.35
37 0.596 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39
38 0.349 0.464 0.565- 40 2.36 20 2.37 26 2.37 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.465 0.691- 38 2.36 18 2.36 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.608 0.659 0.736- 77 1.60 75 1.61 56 1.61 74 1.78
43 0.355 0.593 0.520- 11 1.61 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.139 0.602 0.759- 63 0.97 17 1.71
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 0.97 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.742- 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 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.038 0.621 0.729- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.942 0.621 0.520- 51 0.97
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 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 0.427 0.753 0.659- 79 1.01
74 0.483 0.687 0.613- 80 1.40 11 1.75 42 1.78
75 0.807 0.678 0.718- 42 1.61
76 0.343 0.679 0.382- 11 1.60
77 0.546 0.683 0.866- 42 1.60
78 0.131 0.671 0.563- 11 1.63
79 0.416 0.791 0.681- 73 1.01
80 0.594 0.716 0.535- 74 1.40
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)
0.848607690 0.307348190 0.063642100
0.849302060 0.385141640 0.443820180
0.098582120 0.307197050 0.192247460
0.098690500 0.383377040 0.318352470
0.855385720 0.540656100 0.436210980
0.103157200 0.537455920 0.307904140
0.849260170 0.458788720 0.065576560
0.845128810 0.229506320 0.441926470
0.099594610 0.458538780 0.191531610
0.094966760 0.228742010 0.314145980
0.327504460 0.655720250 0.519042850
0.849030780 0.307832310 0.565331010
0.849203730 0.383830420 0.938309700
0.098921980 0.308447440 0.693244710
0.099665840 0.386744880 0.813572750
0.849354210 0.537839660 0.947231640
0.102194920 0.541492580 0.824846810
0.850466280 0.463900810 0.563459760
0.845084070 0.228718920 0.942448170
0.098970560 0.465850480 0.692218640
0.095211680 0.229607510 0.815201500
0.348743050 0.307365750 0.063692730
0.348927830 0.385262960 0.443313330
0.598666700 0.307378260 0.192299470
0.599585470 0.383439070 0.318800850
0.354510660 0.537895080 0.430898270
0.606721670 0.538472580 0.309216170
0.350936950 0.458455630 0.067702860
0.345034920 0.229333090 0.441727140
0.600859080 0.459123150 0.193534880
0.595114740 0.228980460 0.314229000
0.348588460 0.307768010 0.565051850
0.349784230 0.384006920 0.938930430
0.598742870 0.308142630 0.692737770
0.599298760 0.386104930 0.813243810
0.348016770 0.536562150 0.950876530
0.595665150 0.539679770 0.824321810
0.349310030 0.463829590 0.564508740
0.345167760 0.228703600 0.942573930
0.600224820 0.464551860 0.690809290
0.595052380 0.229445090 0.815059120
0.607722560 0.659249190 0.735812540
0.354885100 0.592710460 0.520186080
0.111490690 0.590151940 0.212131430
0.334178660 0.177868660 0.540887210
0.083872990 0.176908630 0.216063860
0.363394740 0.589108340 0.046205960
0.139258680 0.601622420 0.758670300
0.334001710 0.176997690 0.040982050
0.084218930 0.178706760 0.714520440
0.852427640 0.593837740 0.529067290
0.613463530 0.590830190 0.212650620
0.833998960 0.178112130 0.541234820
0.584192440 0.177184440 0.216037010
0.861366300 0.590104780 0.044223700
0.590033320 0.595938040 0.741658120
0.834105080 0.177034310 0.040885960
0.584063420 0.178418410 0.714737030
0.012287400 0.593173880 0.150998800
0.933244910 0.175033320 0.601532130
0.182876420 0.173615300 0.155791200
0.263194070 0.593428860 0.105545530
0.037565220 0.620811650 0.728956990
0.933055950 0.173726700 0.101207100
0.183642410 0.175370690 0.654432370
0.941927410 0.620789470 0.519573790
0.513347560 0.593444030 0.151968120
0.433330200 0.174696130 0.601204450
0.683121230 0.173853770 0.155717200
0.762094410 0.593801590 0.105076740
0.432988670 0.173749260 0.101274510
0.683418890 0.175215390 0.654547590
0.427258370 0.752945170 0.658983490
0.483211760 0.686827870 0.612881210
0.806557040 0.678361200 0.718398130
0.342731820 0.679043330 0.382316930
0.545926970 0.682838640 0.865737470
0.130509920 0.670670500 0.562625890
0.416082640 0.791359230 0.680971440
0.593758120 0.715656620 0.534762360
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)
0.84860769 0.30734819 0.06364210
0.84930206 0.38514164 0.44382018
0.09858212 0.30719705 0.19224746
0.09869050 0.38337704 0.31835247
0.85538572 0.54065610 0.43621098
0.10315720 0.53745592 0.30790414
0.84926017 0.45878872 0.06557656
0.84512881 0.22950632 0.44192647
0.09959461 0.45853878 0.19153161
0.09496676 0.22874201 0.31414598
0.32750446 0.65572025 0.51904285
0.84903078 0.30783231 0.56533101
0.84920373 0.38383042 0.93830970
0.09892198 0.30844744 0.69324471
0.09966584 0.38674488 0.81357275
0.84935421 0.53783966 0.94723164
0.10219492 0.54149258 0.82484681
0.85046628 0.46390081 0.56345976
0.84508407 0.22871892 0.94244817
0.09897056 0.46585048 0.69221864
0.09521168 0.22960751 0.81520150
0.34874305 0.30736575 0.06369273
0.34892783 0.38526296 0.44331333
0.59866670 0.30737826 0.19229947
0.59958547 0.38343907 0.31880085
0.35451066 0.53789508 0.43089827
0.60672167 0.53847258 0.30921617
0.35093695 0.45845563 0.06770286
0.34503492 0.22933309 0.44172714
0.60085908 0.45912315 0.19353488
0.59511474 0.22898046 0.31422900
0.34858846 0.30776801 0.56505185
0.34978423 0.38400692 0.93893043
0.59874287 0.30814263 0.69273777
0.59929876 0.38610493 0.81324381
0.34801677 0.53656215 0.95087653
0.59566515 0.53967977 0.82432181
0.34931003 0.46382959 0.56450874
0.34516776 0.22870360 0.94257393
0.60022482 0.46455186 0.69080929
0.59505238 0.22944509 0.81505912
0.60772256 0.65924919 0.73581254
0.35488510 0.59271046 0.52018608
0.11149069 0.59015194 0.21213143
0.33417866 0.17786866 0.54088721
0.08387299 0.17690863 0.21606386
0.36339474 0.58910834 0.04620596
0.13925868 0.60162242 0.75867030
0.33400171 0.17699769 0.04098205
0.08421893 0.17870676 0.71452044
0.85242764 0.59383774 0.52906729
0.61346353 0.59083019 0.21265062
0.83399896 0.17811213 0.54123482
0.58419244 0.17718444 0.21603701
0.86136630 0.59010478 0.04422370
0.59003332 0.59593804 0.74165812
0.83410508 0.17703431 0.04088596
0.58406342 0.17841841 0.71473703
0.01228740 0.59317388 0.15099880
0.93324491 0.17503332 0.60153213
0.18287642 0.17361530 0.15579120
0.26319407 0.59342886 0.10554553
0.03756522 0.62081165 0.72895699
0.93305595 0.17372670 0.10120710
0.18364241 0.17537069 0.65443237
0.94192741 0.62078947 0.51957379
0.51334756 0.59344403 0.15196812
0.43333020 0.17469613 0.60120445
0.68312123 0.17385377 0.15571720
0.76209441 0.59380159 0.10507674
0.43298867 0.17374926 0.10127451
0.68341889 0.17521539 0.65454759
0.42725837 0.75294517 0.65898349
0.48321176 0.68682787 0.61288121
0.80655704 0.67836120 0.71839813
0.34273182 0.67904333 0.38231693
0.54592697 0.68283864 0.86573747
0.13050992 0.67067050 0.56262589
0.41608264 0.79135923 0.68097144
0.59375812 0.71565662 0.53476236
position of ions in cartesian coordinates (Angst):
6.50296559 7.78396173 0.68970598
6.50828662 9.75417420 4.80979468
0.75544464 7.78013393 2.08343571
0.75627517 9.70948359 3.45006849
6.55490631 13.69276452 4.72733181
0.79050394 13.61171612 3.33683722
6.50796561 11.61937488 0.71067023
6.47630658 5.81252296 4.78927206
0.76320346 11.61304485 2.07567786
0.72773978 5.79316589 3.40448166
2.50969943 16.60690220 5.62500232
6.50620777 7.79622265 6.12663914
6.50753310 9.72096598 10.16870618
0.75804902 7.81180155 7.51287317
0.76374930 9.79477818 8.81689942
6.50868625 13.62143480 10.26539556
0.78312989 13.71394938 8.93907934
6.51720815 11.74884469 6.10635992
6.47596374 5.79258111 10.21355585
0.75842130 11.79822243 7.50175338
0.72961663 5.81508572 8.83455061
2.67245287 7.78440646 0.69025468
2.67386885 9.75724678 4.80430182
4.58764279 7.78472329 2.08399935
4.59468342 9.71105457 3.45492770
2.71665064 13.62283838 4.66975659
4.64936883 13.63746426 3.35105603
2.68926494 11.61093898 0.73371350
2.64403710 5.80813570 4.78711187
4.60444322 11.62784472 2.09738781
4.56042376 5.79920493 3.40538137
2.67126823 7.79459417 6.12361381
2.68043153 9.72543606 10.17543319
4.58822649 7.80408188 7.50737933
4.59248633 9.77857068 8.81333461
2.66688731 13.58908032 10.30489618
4.56464161 13.66803779 8.93338978
2.67679769 11.74704096 6.11772799
2.64505506 5.79219311 10.21491875
4.59958282 11.76533332 7.48647989
4.55994589 5.81097224 8.83300760
4.65703875 16.69627684 7.97419181
2.71952001 15.01110365 5.63739180
0.85436431 14.94630606 2.29892346
2.56084449 4.50473726 5.86173533
0.64272711 4.48042335 2.34154023
2.78473023 14.91987564 0.50074600
1.06715319 15.23680973 8.22190730
2.55948850 4.48267890 0.44413313
0.64537808 4.52596315 7.74344378
6.53223825 15.03965337 5.73363978
4.70103238 14.96348356 2.30455006
6.39101743 4.51090343 5.86550247
4.47672509 4.48740856 2.34124925
6.60073609 14.94511168 0.47926374
4.52148433 15.09284599 8.03754188
6.39183064 4.48360634 0.44309178
4.47573639 4.51866034 7.74579103
0.09415957 15.02284032 1.63641326
7.15154907 4.43292887 6.51896009
1.40140029 4.39701581 1.68834974
2.01688248 15.02929799 1.14382435
0.28786604 15.72280001 7.89989643
7.15010105 4.39983715 1.09680766
1.40727015 4.44147317 7.09225375
7.21808394 15.72223828 5.63075625
3.93383369 15.02968219 1.64691803
3.32065266 4.42438913 6.51540894
5.23482630 4.40305535 1.68754778
5.84000567 15.03873783 1.13874395
3.31803548 4.40040851 1.09753820
5.23710730 4.43754001 7.09350242
3.27412362 19.06923996 7.14157542
3.70290004 17.39474000 6.64195302
6.18072725 17.18031142 7.78546732
2.62638821 17.19758718 4.14326797
4.18349296 17.29370796 9.38222205
1.00011057 16.98553522 6.09732305
3.18848288 20.04212213 7.37986455
4.55002785 18.12486269 5.79535873
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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 2348
Maximum index for augmentation-charges 4210 (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) : 0.2097856E+04 (-0.1160120E+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 = 23089.20164477
-Hartree energ DENC = -37271.51984132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21733434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01682343
eigenvalues EBANDS = -530.11391704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.85575021 eV
energy without entropy = 2097.87257364 energy(sigma->0) = 2097.86135802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2236724E+04 (-0.2146661E+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 = 23089.20164477
-Hartree energ DENC = -37271.51984132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21733434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349973
eigenvalues EBANDS = -2766.85834894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.86835853 eV
energy without entropy = -138.87185826 energy(sigma->0) = -138.86952511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3234038E+03 (-0.3201301E+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 = 23089.20164477
-Hartree energ DENC = -37271.51984132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21733434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326760
eigenvalues EBANDS = -3090.26191067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.27215239 eV
energy without entropy = -462.27541999 energy(sigma->0) = -462.27324159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1243630E+02 (-0.1237730E+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 = 23089.20164477
-Hartree energ DENC = -37271.51984132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21733434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354187
eigenvalues EBANDS = -3102.69848276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.70845021 eV
energy without entropy = -474.71199208 energy(sigma->0) = -474.70963084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4765346E+00 (-0.4759846E+00)
number of electron 325.9999931 magnetization
augmentation part 11.8243567 magnetization
Broyden mixing:
rms(total) = 0.41914E+01 rms(broyden)= 0.41874E+01
rms(prec ) = 0.43467E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37271.51984132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21733434
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00355358
eigenvalues EBANDS = -3103.17502905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.18498478 eV
energy without entropy = -475.18853837 energy(sigma->0) = -475.18616931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2929385E+02 (-0.1261373E+02)
number of electron 325.9999935 magnetization
augmentation part 9.4732333 magnetization
Broyden mixing:
rms(total) = 0.24737E+01 rms(broyden)= 0.24728E+01
rms(prec ) = 0.25003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
1.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37663.10839318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.04238785
PAW double counting = 19831.16283087 -19161.65941313
entropy T*S EENTRO = 0.00399639
eigenvalues EBANDS = -2701.41605969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89113193 eV
energy without entropy = -445.89512831 energy(sigma->0) = -445.89246406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1756501E+00 (-0.1597911E+01)
number of electron 325.9999935 magnetization
augmentation part 8.9178988 magnetization
Broyden mixing:
rms(total) = 0.10503E+01 rms(broyden)= 0.10501E+01
rms(prec ) = 0.10754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
1.1922 1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37729.08764683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.77190656
PAW double counting = 28055.72278949 -27386.21252642
entropy T*S EENTRO = 0.00335374
eigenvalues EBANDS = -2641.34817755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06678202 eV
energy without entropy = -446.07013576 energy(sigma->0) = -446.06789993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.5047244E+00 (-0.1844987E+00)
number of electron 325.9999936 magnetization
augmentation part 9.1456091 magnetization
Broyden mixing:
rms(total) = 0.45092E+00 rms(broyden)= 0.45088E+00
rms(prec ) = 0.46449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
1.0346 1.0346 2.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37743.15846088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.66326703
PAW double counting = 31327.63332938 -30657.88398507
entropy T*S EENTRO = 0.00320427
eigenvalues EBANDS = -2628.90293132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56205762 eV
energy without entropy = -445.56526190 energy(sigma->0) = -445.56312571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4970376E-01 (-0.5261111E-01)
number of electron 325.9999936 magnetization
augmentation part 9.1977329 magnetization
Broyden mixing:
rms(total) = 0.86115E-01 rms(broyden)= 0.86091E-01
rms(prec ) = 0.91374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
2.5070 1.0926 1.0926 1.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37790.39589357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84182737
PAW double counting = 34384.03136831 -33714.50288924
entropy T*S EENTRO = 0.00322841
eigenvalues EBANDS = -2585.57351410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51235386 eV
energy without entropy = -445.51558226 energy(sigma->0) = -445.51342999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9803476E-02 (-0.1420121E-01)
number of electron 325.9999936 magnetization
augmentation part 9.1540648 magnetization
Broyden mixing:
rms(total) = 0.52457E-01 rms(broyden)= 0.52409E-01
rms(prec ) = 0.55981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
2.3975 1.6525 1.0016 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37801.34411935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59881504
PAW double counting = 34769.95796480 -34100.37184724
entropy T*S EENTRO = 0.00321959
eigenvalues EBANDS = -2575.44970914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52215734 eV
energy without entropy = -445.52537692 energy(sigma->0) = -445.52323053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3387664E-02 (-0.2135650E-02)
number of electron 325.9999936 magnetization
augmentation part 9.1696100 magnetization
Broyden mixing:
rms(total) = 0.19322E-01 rms(broyden)= 0.19308E-01
rms(prec ) = 0.22958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
2.5573 1.8861 1.1488 0.9927 1.0516 1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37799.93662550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44499218
PAW double counting = 34603.60777323 -33933.91341690
entropy T*S EENTRO = 0.00320642
eigenvalues EBANDS = -2576.81499340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52554500 eV
energy without entropy = -445.52875142 energy(sigma->0) = -445.52661381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2742271E-02 (-0.6601751E-03)
number of electron 325.9999936 magnetization
augmentation part 9.1717286 magnetization
Broyden mixing:
rms(total) = 0.11208E-01 rms(broyden)= 0.11202E-01
rms(prec ) = 0.14359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
2.7468 2.4088 0.9424 1.0798 1.0798 1.0381 1.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37802.88215161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62527780
PAW double counting = 34606.05196308 -33936.35719758
entropy T*S EENTRO = 0.00320463
eigenvalues EBANDS = -2574.05290256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52828727 eV
energy without entropy = -445.53149190 energy(sigma->0) = -445.52935548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2074894E-02 (-0.2268253E-03)
number of electron 325.9999936 magnetization
augmentation part 9.1673856 magnetization
Broyden mixing:
rms(total) = 0.58191E-02 rms(broyden)= 0.58144E-02
rms(prec ) = 0.84641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
2.6758 2.2086 1.2075 0.9984 1.1297 1.1297 1.0297 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37804.52666855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70480591
PAW double counting = 34584.87714056 -33915.16801730
entropy T*S EENTRO = 0.00320044
eigenvalues EBANDS = -2572.50434221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53036216 eV
energy without entropy = -445.53356261 energy(sigma->0) = -445.53142898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1198561E-02 (-0.5438820E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1696904 magnetization
Broyden mixing:
rms(total) = 0.43078E-02 rms(broyden)= 0.43058E-02
rms(prec ) = 0.67957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.9065 2.1372 2.1372 1.0007 1.0007 1.0984 1.0984 0.9648 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37804.58583817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70752872
PAW double counting = 34579.63120027 -33909.92573203
entropy T*S EENTRO = 0.00320042
eigenvalues EBANDS = -2572.44543891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53156072 eV
energy without entropy = -445.53476114 energy(sigma->0) = -445.53262753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2705005E-02 (-0.6379033E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1680597 magnetization
Broyden mixing:
rms(total) = 0.31398E-02 rms(broyden)= 0.31379E-02
rms(prec ) = 0.44327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
3.4797 2.3891 2.3891 1.0161 1.0161 1.0589 1.0589 1.0949 0.9153 0.7581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37805.50866262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75770684
PAW double counting = 34569.22273713 -33899.53088295
entropy T*S EENTRO = 0.00319947
eigenvalues EBANDS = -2571.56188259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53426573 eV
energy without entropy = -445.53746520 energy(sigma->0) = -445.53533222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1486294E-02 (-0.3050060E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1689483 magnetization
Broyden mixing:
rms(total) = 0.23912E-02 rms(broyden)= 0.23902E-02
rms(prec ) = 0.30961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.7359 2.4863 2.3338 1.0014 1.0014 1.1635 0.8219 1.0303 1.0303 0.9686
0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37805.44983641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75116996
PAW double counting = 34560.83995563 -33891.14677524
entropy T*S EENTRO = 0.00319867
eigenvalues EBANDS = -2571.61698361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53575202 eV
energy without entropy = -445.53895069 energy(sigma->0) = -445.53681825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8553513E-03 (-0.1499648E-04)
number of electron 325.9999936 magnetization
augmentation part 9.1708463 magnetization
Broyden mixing:
rms(total) = 0.17528E-02 rms(broyden)= 0.17512E-02
rms(prec ) = 0.22021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
4.3791 2.6510 2.0329 1.7408 1.0043 1.0043 1.1200 1.1200 1.0350 0.8508
0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37805.19157112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74105904
PAW double counting = 34564.28337687 -33894.58490310
entropy T*S EENTRO = 0.00319880
eigenvalues EBANDS = -2571.87128682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53660737 eV
energy without entropy = -445.53980617 energy(sigma->0) = -445.53767364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.6131264E-03 (-0.6032619E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1705758 magnetization
Broyden mixing:
rms(total) = 0.97040E-03 rms(broyden)= 0.97004E-03
rms(prec ) = 0.12593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
5.8741 2.9356 2.4611 2.0640 0.9948 0.9948 1.1039 1.1039 0.9641 0.9641
0.9953 0.9953 0.8109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37805.03546614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73934084
PAW double counting = 34570.96701552 -33901.26844293
entropy T*S EENTRO = 0.00319878
eigenvalues EBANDS = -2572.02638554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53722050 eV
energy without entropy = -445.54041928 energy(sigma->0) = -445.53828676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3242402E-03 (-0.4974556E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1704136 magnetization
Broyden mixing:
rms(total) = 0.62395E-03 rms(broyden)= 0.62335E-03
rms(prec ) = 0.74862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7312
6.4932 3.0616 2.4803 2.1170 1.1727 1.1727 1.0244 1.0244 0.9801 0.9801
1.0646 0.9116 0.9116 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37804.83137270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73760116
PAW double counting = 34577.22584715 -33907.52804948
entropy T*S EENTRO = 0.00319900
eigenvalues EBANDS = -2572.22828884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53754474 eV
energy without entropy = -445.54074374 energy(sigma->0) = -445.53861107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.7791126E-04 (-0.2786888E-05)
number of electron 325.9999936 magnetization
augmentation part 9.1698830 magnetization
Broyden mixing:
rms(total) = 0.68911E-03 rms(broyden)= 0.68836E-03
rms(prec ) = 0.75609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6586
6.5680 3.0977 2.4453 2.2041 1.1690 1.1690 0.9806 0.9806 0.9624 0.8814
0.9715 0.9715 0.9223 0.9223 0.6331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37804.73895618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73770217
PAW double counting = 34576.64438134 -33906.94739949
entropy T*S EENTRO = 0.00319909
eigenvalues EBANDS = -2572.32006857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53762265 eV
energy without entropy = -445.54082174 energy(sigma->0) = -445.53868902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2170098E-04 (-0.3417444E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1698950 magnetization
Broyden mixing:
rms(total) = 0.54026E-03 rms(broyden)= 0.54021E-03
rms(prec ) = 0.60132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
6.9458 3.0513 2.3444 2.3444 1.1753 1.1753 1.2857 1.2857 1.0040 1.0040
0.9769 0.9769 1.1490 0.8673 0.8673 0.7944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37804.69175669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73669938
PAW double counting = 34576.29003424 -33906.59225252
entropy T*S EENTRO = 0.00319906
eigenvalues EBANDS = -2572.36708680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53764435 eV
energy without entropy = -445.54084342 energy(sigma->0) = -445.53871071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4594286E-04 (-0.8174587E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1699133 magnetization
Broyden mixing:
rms(total) = 0.35801E-03 rms(broyden)= 0.35767E-03
rms(prec ) = 0.40085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7326
7.3318 3.2606 2.5142 2.5142 1.9671 1.0772 1.0772 0.9436 0.9436 1.0788
1.0788 1.0815 1.0815 0.8943 0.8943 0.9089 0.8072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37804.60398311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73656667
PAW double counting = 34575.13410235 -33905.43543900
entropy T*S EENTRO = 0.00319901
eigenvalues EBANDS = -2572.45565519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53769030 eV
energy without entropy = -445.54088930 energy(sigma->0) = -445.53875663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2870442E-04 (-0.2570035E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1699009 magnetization
Broyden mixing:
rms(total) = 0.41611E-03 rms(broyden)= 0.41604E-03
rms(prec ) = 0.44298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
7.6097 3.4927 2.7754 2.4600 2.0242 1.0752 1.0752 1.0128 1.0128 1.1988
1.1988 0.9659 0.9659 1.0401 1.0401 0.7904 0.8245 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37804.52248477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73582632
PAW double counting = 34574.28431485 -33904.58542073
entropy T*S EENTRO = 0.00319898
eigenvalues EBANDS = -2572.53667264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53771900 eV
energy without entropy = -445.54091798 energy(sigma->0) = -445.53878533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1160242E-04 (-0.1735530E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1698977 magnetization
Broyden mixing:
rms(total) = 0.17141E-03 rms(broyden)= 0.17132E-03
rms(prec ) = 0.18985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7350
7.7319 3.7192 2.8788 2.3177 2.2501 1.1626 1.1626 1.1539 1.1539 1.0359
1.0359 0.9576 0.9576 0.9289 0.9289 0.9704 0.9704 0.8240 0.8240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37804.48228486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73559411
PAW double counting = 34573.74196060 -33904.04346552
entropy T*S EENTRO = 0.00319898
eigenvalues EBANDS = -2572.57625288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53773060 eV
energy without entropy = -445.54092958 energy(sigma->0) = -445.53879693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.6440652E-05 (-0.1901218E-06)
number of electron 325.9999936 magnetization
augmentation part 9.1698977 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23089.20164477
-Hartree energ DENC = -37804.45950264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73555318
PAW double counting = 34573.63722676 -33903.93894372
entropy T*S EENTRO = 0.00319898
eigenvalues EBANDS = -2572.59878857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53773704 eV
energy without entropy = -445.54093602 energy(sigma->0) = -445.53880337
--------------------------------------------------------------------------------------------------------
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 -89.2998 2 -89.3443 3 -89.2979 4 -89.3172 5 -89.6455
6 -89.6098 7 -89.2273 8 -89.6542 9 -89.2195 10 -89.6485
11 -91.5515 12 -89.2632 13 -89.3125 14 -89.2776 15 -89.3793
16 -89.6113 17 -89.6099 18 -89.3383 19 -89.6446 20 -89.3692
21 -89.6566 22 -89.2966 23 -89.3609 24 -89.2999 25 -89.3179
26 -89.8166 27 -89.5918 28 -89.1812 29 -89.6564 30 -89.2157
31 -89.6468 32 -89.2680 33 -89.3168 34 -89.2735 35 -89.3695
36 -89.5141 37 -89.8255 38 -89.3765 39 -89.6443 40 -89.3895
41 -89.6549 42 -91.4278 43 -76.9165 44 -76.4810 45 -76.4568
46 -76.4616 47 -76.4115 48 -76.3089 49 -76.4615 50 -76.4631
51 -76.4501 52 -76.4535 53 -76.4526 54 -76.4582 55 -76.4566
56 -76.8720 57 -76.4612 58 -76.4553 59 -39.6838 60 -39.7629
61 -39.7957 62 -39.6685 63 -40.3427 64 -39.7937 65 -39.7665
66 -40.5449 67 -39.6175 68 -39.7695 69 -39.7927 70 -39.6550
71 -39.7957 72 -39.7606 73 -39.0349 74 -71.2511 75 -81.5307
76 -81.3989 77 -81.1511 78 -81.8164 79 -79.0622 80 -82.1560
E-fermi : -0.0877 XC(G=0): -5.5325 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.9682 2.00000
2 -26.0394 2.00000
3 -25.7837 2.00000
4 -25.4328 2.00000
5 -25.1880 2.00000
6 -23.1752 2.00000
7 -21.2443 2.00000
8 -21.1897 2.00000
9 -21.1467 2.00000
10 -21.0043 2.00000
11 -20.8692 2.00000
12 -20.7354 2.00000
13 -20.6701 2.00000
14 -20.6595 2.00000
15 -20.6578 2.00000
16 -20.6542 2.00000
17 -20.6520 2.00000
18 -20.6494 2.00000
19 -20.5136 2.00000
20 -20.2184 2.00000
21 -20.1570 2.00000
22 -20.1059 2.00000
23 -16.5368 2.00000
24 -11.8735 2.00000
25 -11.2702 2.00000
26 -11.0805 2.00000
27 -10.8106 2.00000
28 -10.7749 2.00000
29 -10.6405 2.00000
30 -10.3841 2.00000
31 -10.3186 2.00000
32 -10.2139 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
19.129 26.692 0.002 0.001 0.000 0.003 0.002 0.000
26.692 37.251 0.002 0.001 0.000 0.004 0.002 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29243.98210-34616.37678 28461.53065 121.49162 -35.03043 -50.53061
Hartree 33639.52105-28338.92230 32503.76496 35.93376 11.95029 4.60049
E(xc) -1328.37867 -1329.34526 -1327.20192 0.32369 -0.09826 -0.24692
Local -67138.76840 58689.79795-65197.94312 -147.21375 9.84331 29.76090
n-local 903.95743 904.15720 903.87883 1.91448 -2.96081 0.57741
augment -25.25402 -20.21789 -22.74980 -1.29319 1.30360 2.48515
Kinetic 4560.90137 4542.39733 4512.28427 -10.72387 14.31527 11.95635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5175128 -23.9530766 -21.8794791 0.4327484 -0.6770322 -1.3972376
in kB 0.3942191 -18.2464284 -16.6668506 0.3296492 -0.5157341 -1.0643558
external PRESSURE = -11.5063533 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)
-----------------------------------------------------------------------------------
6.50297 7.78396 0.68971 0.004200 0.010858 -0.044232
6.50829 9.75417 4.80979 0.004267 0.009131 0.070736
0.75544 7.78013 2.08344 0.003437 0.013632 0.052761
0.75628 9.70948 3.45007 0.001542 0.012316 -0.063573
6.55491 13.69276 4.72733 0.016948 0.041817 0.086871
0.79050 13.61172 3.33684 -0.081367 -0.022230 -0.092847
6.50797 11.61937 0.71067 -0.003304 0.034991 -0.096987
6.47631 5.81252 4.78927 -0.000133 -0.008719 0.036295
0.76320 11.61304 2.07568 -0.033942 0.003165 0.050536
0.72774 5.79317 3.40448 -0.000335 -0.006796 -0.032025
2.50970 16.60690 5.62500 -0.487772 -0.143330 -0.478636
6.50621 7.79622 6.12664 0.002308 0.005783 -0.052529
6.50753 9.72097 10.16871 0.007993 0.028923 0.061983
0.75805 7.81180 7.51287 0.008199 0.036695 0.056030
0.76375 9.79478 8.81690 0.001020 0.015951 -0.095291
6.50869 13.62143 10.26540 0.019569 0.082103 0.083213
0.78313 13.71395 8.93908 0.144215 0.595290 -0.267324
6.51721 11.74884 6.10636 0.001345 -0.025296 -0.049879
6.47596 5.79258 10.21356 -0.001195 -0.007844 0.031610
0.75842 11.79822 7.50175 0.008966 -0.103954 0.030439
0.72962 5.81509 8.83455 0.000392 0.003404 -0.040911
2.67245 7.78441 0.69025 -0.006984 0.005020 -0.049179
2.67387 9.75725 4.80430 -0.002264 0.006073 0.086675
4.58764 7.78472 2.08400 0.003004 0.018110 0.052879
4.59468 9.71105 3.45493 -0.005157 0.044042 -0.064298
2.71665 13.62284 4.66976 -0.034443 0.145925 0.150303
4.64937 13.63746 3.35106 0.058148 -0.010115 -0.093486
2.68926 11.61094 0.73371 0.007139 -0.034446 -0.030226
2.64404 5.80814 4.78711 -0.002758 0.000827 0.041328
4.60444 11.62784 2.09739 0.051216 -0.014935 0.004140
4.56042 5.79920 3.40538 -0.003308 -0.016702 -0.027805
2.67127 7.79459 6.12361 -0.000473 0.019763 -0.067621
2.68043 9.72544 10.17543 -0.014849 -0.006768 0.051357
4.58823 7.80408 7.50738 -0.003955 0.014800 0.055542
4.59249 9.77857 8.81333 -0.006488 0.012491 -0.084582
2.66689 13.58908 10.30490 0.154524 -0.008718 0.117900
4.56464 13.66804 8.93339 0.068184 0.000730 -0.067091
2.67680 11.74704 6.11773 -0.014329 -0.148409 -0.042070
2.64506 5.79219 10.21492 -0.001474 -0.006938 0.032803
4.59958 11.76533 7.48648 -0.010777 -0.029727 0.094236
4.55995 5.81097 8.83301 -0.001333 -0.001067 -0.042628
4.65704 16.69628 7.97419 0.255486 0.009035 0.522921
2.71952 15.01110 5.63739 -0.196339 0.140607 -0.137325
0.85436 14.94631 2.29892 -0.003675 -0.043212 0.052132
2.56084 4.50474 5.86174 0.012830 0.034447 -0.014408
0.64273 4.48042 2.34154 0.012103 0.028035 0.013917
2.78473 14.91988 0.50075 0.007269 -0.033811 -0.025866
1.06715 15.23681 8.22191 -0.195802 -0.802883 0.306343
2.55949 4.48268 0.44413 0.012354 0.026097 -0.011821
0.64538 4.52596 7.74344 0.014565 0.026117 0.016783
6.53224 15.03965 5.73364 -0.129598 -0.203220 -0.062745
4.70103 14.96348 2.30455 -0.013680 -0.067001 0.056678
6.39102 4.51090 5.86550 0.013857 0.025556 -0.014300
4.47673 4.48741 2.34125 0.011095 0.024211 0.013618
6.60074 14.94511 0.47926 -0.024911 -0.029527 -0.040451
4.52148 15.09285 8.03754 0.030484 0.158607 -0.069520
6.39183 4.48361 0.44309 0.009052 0.023005 -0.012043
4.47574 4.51866 7.74579 0.014133 0.025141 0.016674
0.09416 15.02284 1.63641 -0.008737 0.008733 0.012049
7.15155 4.43293 6.51896 -0.006377 0.002076 -0.004983
1.40140 4.39702 1.68835 -0.005372 0.002158 0.004160
2.01688 15.02930 1.14382 -0.030040 0.035381 0.041599
0.28787 15.72280 7.89990 -0.118895 0.106381 -0.009027
7.15010 4.39984 1.09681 -0.004713 0.001946 -0.003751
1.40727 4.44147 7.09225 -0.005913 0.002861 0.005984
7.21808 15.72224 5.63076 0.058270 0.131120 -0.069586
3.93383 15.02968 1.64692 -0.004011 0.014076 0.009274
3.32065 4.42439 6.51541 -0.006160 0.007443 -0.005635
5.23483 4.40306 1.68755 -0.004653 0.003149 0.004533
5.84001 15.03874 1.13874 0.002341 0.004249 -0.007452
3.31804 4.40041 1.09754 -0.003997 0.001886 -0.001909
5.23711 4.43754 7.09350 -0.005304 0.002216 0.005645
3.27412 19.06924 7.14158 -0.351704 1.991064 0.657635
3.70290 17.39474 6.64195 -0.687500 -0.695000 1.195177
6.18073 17.18031 7.78547 -0.486189 -0.208046 -0.039466
2.62639 17.19759 4.14327 0.050795 -0.056204 0.444859
4.18349 17.29371 9.38222 -0.017917 0.003889 -0.481937
1.00011 16.98554 6.09732 0.623994 -0.106433 -0.187365
3.18848 20.04212 7.37986 0.129966 -1.927869 -0.454304
4.55003 18.12486 5.79536 1.202911 0.767871 -1.090508
-----------------------------------------------------------------------------------
total drift: 0.032339 0.014722 0.000931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5377370432 eV
energy without entropy= -445.5409360223 energy(sigma->0) = -445.53880337
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 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 0.921 0.153 1.779
6 0.707 0.930 0.149 1.787
7 0.724 0.939 0.059 1.722
8 0.706 0.915 0.147 1.768
9 0.723 0.943 0.060 1.726
10 0.706 0.916 0.147 1.769
11 0.628 0.940 0.468 2.035
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.921 0.060 1.703
16 0.708 0.923 0.148 1.779
17 0.706 0.914 0.144 1.764
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.770
20 0.724 0.920 0.056 1.699
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.709
24 0.723 0.927 0.057 1.708
25 0.722 0.934 0.063 1.718
26 0.709 0.914 0.149 1.771
27 0.708 0.929 0.150 1.787
28 0.723 0.948 0.061 1.732
29 0.706 0.914 0.147 1.767
30 0.723 0.941 0.060 1.724
31 0.706 0.916 0.147 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 0.925 0.061 1.708
36 0.708 0.937 0.151 1.797
37 0.706 0.908 0.150 1.764
38 0.722 0.928 0.057 1.707
39 0.706 0.917 0.147 1.770
40 0.722 0.923 0.057 1.702
41 0.706 0.915 0.147 1.768
42 0.623 0.935 0.468 2.026
43 1.239 2.963 0.006 4.207
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.186
47 1.247 2.934 0.009 4.191
48 1.250 2.918 0.010 4.179
49 1.247 2.930 0.009 4.186
50 1.247 2.931 0.009 4.187
51 1.246 2.936 0.010 4.192
52 1.248 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.930 0.009 4.186
55 1.247 2.931 0.009 4.188
56 1.236 2.969 0.005 4.210
57 1.247 2.930 0.009 4.187
58 1.247 2.931 0.009 4.187
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 0.152 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.128 0.006 0.000 0.134
74 0.980 2.089 0.024 3.093
75 1.474 3.745 0.005 5.225
76 1.476 3.743 0.006 5.224
77 1.476 3.742 0.006 5.224
78 1.474 3.745 0.005 5.224
79 1.473 3.721 0.006 5.201
80 1.492 3.657 0.013 5.162
--------------------------------------------------
tot 61.78 110.38 4.93 177.09
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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): 707.083
User time (sec): 705.463
System time (sec): 1.620
Elapsed time (sec): 707.159
Maximum memory used (kb): 1574480.
Average memory used (kb): N/A
Minor page faults: 160945
Major page faults: 0
Voluntary context switches: 7513