iterations/neb0_image05_iter32_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 15:23:14
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 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 2.35 2 2.35 23 2.35 3 2.36
5 0.856 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 5 2.35 26 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.35 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 0.325 0.656 0.520- 76 1.57 43 1.59 78 1.60 74 1.77
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 0.308 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.849 0.537 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.100 0.542 0.824- 48 1.68 36 2.34 16 2.35 20 2.40
18 0.850 0.464 0.563- 20 2.37 40 2.37 2 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 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 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 0.063- 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 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38
25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.354 0.539 0.432- 43 1.67 27 2.34 6 2.35 38 2.38
27 0.606 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.459 0.068- 33 2.35 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.459 0.194- 25 2.35 7 2.35 28 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.348 0.537 0.950- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.596 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.564- 40 2.37 20 2.37 23 2.38 26 2.38
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 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.608 0.659 0.739- 75 1.59 77 1.59 56 1.59 74 1.81
43 0.356 0.594 0.519- 11 1.59 26 1.67
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.136 0.601 0.760- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.00 21 1.69
51 0.854 0.594 0.529- 66 0.97 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.591 0.597 0.743- 42 1.59 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.00 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.042 0.622 0.726- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.00
66 0.944 0.621 0.522- 51 0.97
67 0.514 0.594 0.151- 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 0.683 0.175 0.655- 58 1.00
73 0.432 0.753 0.656- 79 0.91
74 0.482 0.688 0.614- 80 1.43 11 1.77 42 1.81
75 0.804 0.678 0.720- 42 1.59
76 0.343 0.678 0.385- 11 1.57
77 0.549 0.681 0.870- 42 1.59
78 0.130 0.670 0.563- 11 1.60
79 0.420 0.788 0.676- 73 0.91
80 0.583 0.719 0.529- 74 1.43
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)
0.848583010 0.307316330 0.063365030
0.849126150 0.385153500 0.443978090
0.098557990 0.307124970 0.192419990
0.098615470 0.383315500 0.318192420
0.855804190 0.540880250 0.435939610
0.103209850 0.537424170 0.307799380
0.848444420 0.458595260 0.066130000
0.845130480 0.229496950 0.441969760
0.099486410 0.458479490 0.191579160
0.094952050 0.228732410 0.314108160
0.324790350 0.656117340 0.519956760
0.849015330 0.307790700 0.565098970
0.849218160 0.383879380 0.938595390
0.098810650 0.308372140 0.693564420
0.099643000 0.386563610 0.813431030
0.849300600 0.537433330 0.947950560
0.100099040 0.541758080 0.824374500
0.850395350 0.464011860 0.562506840
0.845137800 0.228707840 0.942456700
0.099086780 0.465570180 0.692038740
0.095218100 0.229632520 0.815104890
0.348706080 0.307306470 0.063417550
0.349234790 0.385015920 0.443335040
0.598674920 0.307394840 0.192502140
0.599693020 0.383386350 0.318632070
0.354465990 0.539264570 0.432466620
0.606493910 0.538790470 0.309779960
0.351291110 0.458564640 0.067594180
0.345020830 0.229281280 0.441783880
0.600741970 0.459208760 0.194367770
0.595125830 0.228986350 0.314135260
0.348484970 0.307596790 0.564954590
0.349871070 0.384033960 0.939191490
0.598737060 0.308062360 0.692965280
0.599436090 0.386075530 0.812863220
0.347617500 0.536648780 0.950386500
0.596235510 0.539784760 0.824143250
0.349792120 0.463738380 0.563745950
0.345136170 0.228701400 0.942609310
0.600584760 0.464579690 0.691372050
0.595066230 0.229434370 0.815029400
0.607958870 0.659267270 0.738920200
0.355933950 0.593932740 0.518749390
0.111830640 0.589988760 0.211529610
0.334113270 0.177860720 0.540986640
0.083807970 0.176948230 0.215931620
0.363479250 0.589084930 0.046394110
0.136351530 0.601390480 0.760392570
0.333936840 0.177034850 0.041100320
0.084143950 0.178775330 0.714370760
0.853858950 0.594058290 0.529262890
0.613727660 0.590626110 0.212020250
0.833935650 0.178147290 0.541348010
0.584146090 0.177218830 0.215896440
0.861880960 0.589826240 0.044237000
0.591335870 0.596614940 0.742590930
0.834054410 0.177074290 0.041017720
0.583984520 0.178464860 0.714598680
0.012317680 0.593378880 0.150788390
0.933186760 0.174974350 0.601486010
0.182843750 0.173558700 0.155834740
0.262842280 0.593457440 0.105583990
0.042132440 0.622202450 0.726188860
0.933026130 0.173675090 0.101181970
0.183594750 0.175331370 0.654481240
0.943642020 0.620912870 0.521781850
0.513521850 0.593712890 0.151485550
0.433238760 0.174610950 0.601173190
0.683090520 0.173785870 0.155731800
0.762520920 0.593795550 0.104823340
0.432964160 0.173693340 0.101219360
0.683365430 0.175172330 0.654581020
0.431889240 0.753063650 0.656051560
0.482130690 0.687684310 0.613969310
0.804068850 0.677670150 0.719829550
0.342555700 0.677768060 0.384691800
0.548874690 0.681469670 0.869535940
0.129579540 0.669546840 0.563141750
0.420460120 0.787922130 0.676384670
0.582680820 0.718521760 0.529122390
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)
0.84858301 0.30731633 0.06336503
0.84912615 0.38515350 0.44397809
0.09855799 0.30712497 0.19241999
0.09861547 0.38331550 0.31819242
0.85580419 0.54088025 0.43593961
0.10320985 0.53742417 0.30779938
0.84844442 0.45859526 0.06613000
0.84513048 0.22949695 0.44196976
0.09948641 0.45847949 0.19157916
0.09495205 0.22873241 0.31410816
0.32479035 0.65611734 0.51995676
0.84901533 0.30779070 0.56509897
0.84921816 0.38387938 0.93859539
0.09881065 0.30837214 0.69356442
0.09964300 0.38656361 0.81343103
0.84930060 0.53743333 0.94795056
0.10009904 0.54175808 0.82437450
0.85039535 0.46401186 0.56250684
0.84513780 0.22870784 0.94245670
0.09908678 0.46557018 0.69203874
0.09521810 0.22963252 0.81510489
0.34870608 0.30730647 0.06341755
0.34923479 0.38501592 0.44333504
0.59867492 0.30739484 0.19250214
0.59969302 0.38338635 0.31863207
0.35446599 0.53926457 0.43246662
0.60649391 0.53879047 0.30977996
0.35129111 0.45856464 0.06759418
0.34502083 0.22928128 0.44178388
0.60074197 0.45920876 0.19436777
0.59512583 0.22898635 0.31413526
0.34848497 0.30759679 0.56495459
0.34987107 0.38403396 0.93919149
0.59873706 0.30806236 0.69296528
0.59943609 0.38607553 0.81286322
0.34761750 0.53664878 0.95038650
0.59623551 0.53978476 0.82414325
0.34979212 0.46373838 0.56374595
0.34513617 0.22870140 0.94260931
0.60058476 0.46457969 0.69137205
0.59506623 0.22943437 0.81502940
0.60795887 0.65926727 0.73892020
0.35593395 0.59393274 0.51874939
0.11183064 0.58998876 0.21152961
0.33411327 0.17786072 0.54098664
0.08380797 0.17694823 0.21593162
0.36347925 0.58908493 0.04639411
0.13635153 0.60139048 0.76039257
0.33393684 0.17703485 0.04110032
0.08414395 0.17877533 0.71437076
0.85385895 0.59405829 0.52926289
0.61372766 0.59062611 0.21202025
0.83393565 0.17814729 0.54134801
0.58414609 0.17721883 0.21589644
0.86188096 0.58982624 0.04423700
0.59133587 0.59661494 0.74259093
0.83405441 0.17707429 0.04101772
0.58398452 0.17846486 0.71459868
0.01231768 0.59337888 0.15078839
0.93318676 0.17497435 0.60148601
0.18284375 0.17355870 0.15583474
0.26284228 0.59345744 0.10558399
0.04213244 0.62220245 0.72618886
0.93302613 0.17367509 0.10118197
0.18359475 0.17533137 0.65448124
0.94364202 0.62091287 0.52178185
0.51352185 0.59371289 0.15148555
0.43323876 0.17461095 0.60117319
0.68309052 0.17378587 0.15573180
0.76252092 0.59379555 0.10482334
0.43296416 0.17369334 0.10121936
0.68336543 0.17517233 0.65458102
0.43188924 0.75306365 0.65605156
0.48213069 0.68768431 0.61396931
0.80406885 0.67767015 0.71982955
0.34255570 0.67776806 0.38469180
0.54887469 0.68146967 0.86953594
0.12957954 0.66954684 0.56314175
0.42046012 0.78792213 0.67638467
0.58268082 0.71852176 0.52912239
position of ions in cartesian coordinates (Angst):
6.50277646 7.78315484 0.68670331
6.50693860 9.75447457 4.81150600
0.75525973 7.77830842 2.08530546
0.75570021 9.70792502 3.44833399
6.55811309 13.69844139 4.72439090
0.79090740 13.61091201 3.33570191
6.50171443 11.61447527 0.71666800
6.47631938 5.81228566 4.78974120
0.76237431 11.61154326 2.07619317
0.72762705 5.79292276 3.40407180
2.48890093 16.61695898 5.63490660
6.50608938 7.79516883 6.12412446
6.50764368 9.72220595 10.17180228
0.75719589 7.80989449 7.51633795
0.76357427 9.79018730 8.81536356
6.50827543 13.61114400 10.27318669
0.76706895 13.72067349 8.93396079
6.51666461 11.75165717 6.09603288
6.47637548 5.79230050 10.21364830
0.75931190 11.79112349 7.49980376
0.72966582 5.81571913 8.83350362
2.67216956 7.78290512 0.68727248
2.67622112 9.75099019 4.80453710
4.58770578 7.78514320 2.08619574
4.59550758 9.70971938 3.45309859
2.71630833 13.65752235 4.68675320
4.64762348 13.64551520 3.35716597
2.69197891 11.61369979 0.73253570
2.64392912 5.80682355 4.78772677
4.60354579 11.63001290 2.10641406
4.56050875 5.79935410 3.40436549
2.67047517 7.79025782 6.12255978
2.68109700 9.72612088 10.17826237
4.58818196 7.80204894 7.50984491
4.59353870 9.77782609 8.80921006
2.66382766 13.59127433 10.29958560
4.56901234 13.67069679 8.93145468
2.68049199 11.74473096 6.10946143
2.64481298 5.79213740 10.21530217
4.60234107 11.76603814 7.49257866
4.56005203 5.81070074 8.83268552
4.65884962 16.69673473 8.00787033
2.72755745 15.04205936 5.62182201
0.85696938 14.94217333 2.29240138
2.56034340 4.50453617 5.86281287
0.64222885 4.48142626 2.34010711
2.78537784 14.91928275 0.50278503
1.04487541 15.23093557 8.24057198
2.55899140 4.48362002 0.44541485
0.64480350 4.52769976 7.74182166
6.54320652 15.04523906 5.73575955
4.70305643 14.95831499 2.29771857
6.39053228 4.51179390 5.86672913
4.47636990 4.48827953 2.33972585
6.60467998 14.93805732 0.47940787
4.53146591 15.10998929 8.04765098
6.39144235 4.48461888 0.44451970
4.47513178 4.51983674 7.74429169
0.09439161 15.02803219 1.63413299
7.15110346 4.43143538 6.51846028
1.40114994 4.39558235 1.68882159
2.01418668 15.03002182 1.14424115
0.32286510 15.75802369 7.86989748
7.14987254 4.39853006 1.09653532
1.40690493 4.44047734 7.09278336
7.23122316 15.72536353 5.65468557
3.93516929 15.03649139 1.64168829
3.31995194 4.42223184 6.51507017
5.23459096 4.40133570 1.68770601
5.84327406 15.03858486 1.13599779
3.31784765 4.39899227 1.09694052
5.23669763 4.43644946 7.09386470
3.30961044 19.07224061 7.10980133
3.69461569 17.41643037 6.65374504
6.16166000 17.16280975 7.80097999
2.62503858 17.16528944 4.16900506
4.20608164 17.25903716 9.42338706
0.99298097 16.95707718 6.10291356
3.22202795 19.95507345 7.33015653
4.46514139 18.19742580 5.73423691
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2361
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 : 1696
total energy-change (2. order) : 0.2104086E+04 (-0.1160676E+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 = 23177.24777712
-Hartree energ DENC = -37348.66443146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58572680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01314877
eigenvalues EBANDS = -535.15766145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.08561513 eV
energy without entropy = 2104.09876390 energy(sigma->0) = 2104.08999805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2243842E+04 (-0.2153798E+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 = 23177.24777712
-Hartree energ DENC = -37348.66443146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58572680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346219
eigenvalues EBANDS = -2779.01584648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.75595895 eV
energy without entropy = -139.75942113 energy(sigma->0) = -139.75711301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3226707E+03 (-0.3194879E+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 = 23177.24777712
-Hartree energ DENC = -37348.66443146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58572680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00324024
eigenvalues EBANDS = -3101.68631042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.42664483 eV
energy without entropy = -462.42988507 energy(sigma->0) = -462.42772491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1237814E+02 (-0.1231909E+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 = 23177.24777712
-Hartree energ DENC = -37348.66443146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58572680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349133
eigenvalues EBANDS = -3114.06470500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.80478832 eV
energy without entropy = -474.80827965 energy(sigma->0) = -474.80595210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4655694E+00 (-0.4650810E+00)
number of electron 325.9999978 magnetization
augmentation part 11.8667498 magnetization
Broyden mixing:
rms(total) = 0.42237E+01 rms(broyden)= 0.42197E+01
rms(prec ) = 0.43780E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37348.66443146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58572680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350163
eigenvalues EBANDS = -3114.53028473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.27035775 eV
energy without entropy = -475.27385938 energy(sigma->0) = -475.27152496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2944391E+02 (-0.1258385E+02)
number of electron 325.9999987 magnetization
augmentation part 9.5349892 magnetization
Broyden mixing:
rms(total) = 0.24879E+01 rms(broyden)= 0.24870E+01
rms(prec ) = 0.25145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37743.82401682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50489556
PAW double counting = 19912.47020158 -19243.07202551
entropy T*S EENTRO = 0.00385683
eigenvalues EBANDS = -2709.03901439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82645143 eV
energy without entropy = -445.83030826 energy(sigma->0) = -445.82773704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1610748E+00 (-0.1599492E+01)
number of electron 325.9999990 magnetization
augmentation part 8.9657550 magnetization
Broyden mixing:
rms(total) = 0.10490E+01 rms(broyden)= 0.10488E+01
rms(prec ) = 0.10740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
1.1948 1.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37813.79463476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.42365908
PAW double counting = 28309.41592790 -27640.12029794
entropy T*S EENTRO = 0.00329314
eigenvalues EBANDS = -2645.04512493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98752619 eV
energy without entropy = -445.99081933 energy(sigma->0) = -445.98862390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5000162E+00 (-0.1821714E+00)
number of electron 325.9999989 magnetization
augmentation part 9.1903160 magnetization
Broyden mixing:
rms(total) = 0.45141E+00 rms(broyden)= 0.45137E+00
rms(prec ) = 0.46482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
1.0404 1.0404 2.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37829.00785743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.31453393
PAW double counting = 31609.53692175 -30939.99751816
entropy T*S EENTRO = 0.00316533
eigenvalues EBANDS = -2631.46640673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48751000 eV
energy without entropy = -445.49067532 energy(sigma->0) = -445.48856510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5080923E-01 (-0.5212426E-01)
number of electron 325.9999989 magnetization
augmentation part 9.2458001 magnetization
Broyden mixing:
rms(total) = 0.84627E-01 rms(broyden)= 0.84601E-01
rms(prec ) = 0.89768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
2.5038 1.0954 1.0954 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37877.90101001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51194637
PAW double counting = 34681.93014464 -34012.62451549
entropy T*S EENTRO = 0.00318647
eigenvalues EBANDS = -2586.48610407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43670076 eV
energy without entropy = -445.43988724 energy(sigma->0) = -445.43776292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8717264E-02 (-0.1289765E-01)
number of electron 325.9999989 magnetization
augmentation part 9.2047615 magnetization
Broyden mixing:
rms(total) = 0.50352E-01 rms(broyden)= 0.50311E-01
rms(prec ) = 0.53823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
2.3897 1.6968 1.0061 1.0830 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37889.18910460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24980851
PAW double counting = 35053.38261179 -34384.02476622
entropy T*S EENTRO = 0.00317862
eigenvalues EBANDS = -2575.99679746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44541803 eV
energy without entropy = -445.44859665 energy(sigma->0) = -445.44647757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3798342E-02 (-0.2115681E-02)
number of electron 325.9999989 magnetization
augmentation part 9.2191795 magnetization
Broyden mixing:
rms(total) = 0.18782E-01 rms(broyden)= 0.18767E-01
rms(prec ) = 0.22219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
2.5548 1.9158 1.0981 1.0244 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37888.49552774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11064292
PAW double counting = 34900.24527772 -34230.77380717
entropy T*S EENTRO = 0.00316635
eigenvalues EBANDS = -2576.66861978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44921637 eV
energy without entropy = -445.45238272 energy(sigma->0) = -445.45027182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2461468E-02 (-0.5825476E-03)
number of electron 325.9999989 magnetization
augmentation part 9.2211063 magnetization
Broyden mixing:
rms(total) = 0.11020E-01 rms(broyden)= 0.11016E-01
rms(prec ) = 0.13983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
2.7999 2.4625 0.9553 1.1186 1.1186 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37891.91590107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29753100
PAW double counting = 34912.72433256 -34243.25435628
entropy T*S EENTRO = 0.00316560
eigenvalues EBANDS = -2573.43610098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45167784 eV
energy without entropy = -445.45484344 energy(sigma->0) = -445.45273304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2517023E-02 (-0.3203386E-03)
number of electron 325.9999989 magnetization
augmentation part 9.2153590 magnetization
Broyden mixing:
rms(total) = 0.66633E-02 rms(broyden)= 0.66571E-02
rms(prec ) = 0.87017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
2.6835 2.2687 1.0645 1.0645 1.1200 1.1200 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37894.30535659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39173241
PAW double counting = 34891.73437460 -34222.25363075
entropy T*S EENTRO = 0.00316153
eigenvalues EBANDS = -2571.15412739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45419486 eV
energy without entropy = -445.45735639 energy(sigma->0) = -445.45524870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8024656E-03 (-0.6154243E-04)
number of electron 325.9999989 magnetization
augmentation part 9.2183963 magnetization
Broyden mixing:
rms(total) = 0.46751E-02 rms(broyden)= 0.46729E-02
rms(prec ) = 0.68711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
2.8085 2.2550 1.5213 1.1121 1.1121 1.0103 1.0103 0.9843 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37894.23904405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38314493
PAW double counting = 34886.67877354 -34217.20067779
entropy T*S EENTRO = 0.00316184
eigenvalues EBANDS = -2571.21000711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45499733 eV
energy without entropy = -445.45815917 energy(sigma->0) = -445.45605127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1824331E-02 (-0.4018921E-04)
number of electron 325.9999989 magnetization
augmentation part 9.2177424 magnetization
Broyden mixing:
rms(total) = 0.29278E-02 rms(broyden)= 0.29259E-02
rms(prec ) = 0.46324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
3.3259 2.3832 2.2913 1.0190 1.0190 1.0746 1.0746 1.1271 0.8361 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.12071983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41575154
PAW double counting = 34879.15960826 -34209.69124754
entropy T*S EENTRO = 0.00316153
eigenvalues EBANDS = -2570.35302694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45682166 eV
energy without entropy = -445.45998319 energy(sigma->0) = -445.45787550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2303206E-02 (-0.3593491E-04)
number of electron 325.9999989 magnetization
augmentation part 9.2186499 magnetization
Broyden mixing:
rms(total) = 0.28168E-02 rms(broyden)= 0.28154E-02
rms(prec ) = 0.34647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
3.8882 2.5801 2.2936 0.9970 0.9970 1.0471 1.0471 1.1034 1.1034 0.9299
0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.65942171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42190608
PAW double counting = 34868.60425877 -34199.13729593
entropy T*S EENTRO = 0.00316065
eigenvalues EBANDS = -2569.82138405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45912486 eV
energy without entropy = -445.46228551 energy(sigma->0) = -445.46017841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1025136E-02 (-0.2622026E-04)
number of electron 325.9999989 magnetization
augmentation part 9.2200680 magnetization
Broyden mixing:
rms(total) = 0.20099E-02 rms(broyden)= 0.20083E-02
rms(prec ) = 0.23723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
4.0630 2.5784 2.3290 1.0980 1.0980 1.0948 1.0948 1.0768 0.9825 0.9825
0.8377 0.8377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.72089208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41963537
PAW double counting = 34871.07616862 -34201.60652309
entropy T*S EENTRO = 0.00316063
eigenvalues EBANDS = -2569.76135077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46015000 eV
energy without entropy = -445.46331063 energy(sigma->0) = -445.46120354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3943609E-03 (-0.9760492E-05)
number of electron 325.9999989 magnetization
augmentation part 9.2198360 magnetization
Broyden mixing:
rms(total) = 0.17482E-02 rms(broyden)= 0.17468E-02
rms(prec ) = 0.20046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
4.7851 2.7349 2.3578 1.6824 1.0157 1.0157 1.0024 1.0024 1.1671 1.0542
1.0542 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.71014122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42059629
PAW double counting = 34877.88458997 -34208.41448605
entropy T*S EENTRO = 0.00316057
eigenvalues EBANDS = -2569.77391524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46054436 eV
energy without entropy = -445.46370493 energy(sigma->0) = -445.46159788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3834054E-03 (-0.4196262E-05)
number of electron 325.9999989 magnetization
augmentation part 9.2196286 magnetization
Broyden mixing:
rms(total) = 0.10576E-02 rms(broyden)= 0.10572E-02
rms(prec ) = 0.12122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
5.9014 2.9941 2.4404 2.2351 1.0405 1.0405 1.0149 1.0149 0.9507 0.9507
0.9996 0.9996 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.65452548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41941547
PAW double counting = 34883.15142276 -34213.68185632
entropy T*S EENTRO = 0.00316080
eigenvalues EBANDS = -2569.82819631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46092777 eV
energy without entropy = -445.46408856 energy(sigma->0) = -445.46198136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1532371E-03 (-0.3432496E-05)
number of electron 325.9999989 magnetization
augmentation part 9.2193605 magnetization
Broyden mixing:
rms(total) = 0.71669E-03 rms(broyden)= 0.71609E-03
rms(prec ) = 0.79936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
6.2382 3.0665 2.4037 2.3233 0.9964 0.9964 0.9953 0.9953 1.0240 1.0240
1.0886 1.0886 0.9306 0.9306 0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.56692611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41792725
PAW double counting = 34885.46898727 -34215.99961848
entropy T*S EENTRO = 0.00316094
eigenvalues EBANDS = -2569.91426318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46108100 eV
energy without entropy = -445.46424194 energy(sigma->0) = -445.46213465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4372862E-04 (-0.8660734E-06)
number of electron 325.9999989 magnetization
augmentation part 9.2193099 magnetization
Broyden mixing:
rms(total) = 0.44521E-03 rms(broyden)= 0.44499E-03
rms(prec ) = 0.51456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
6.6847 3.0443 2.4001 2.4001 1.0481 1.0481 1.2041 1.2041 0.9551 0.9551
1.0617 1.0617 0.9878 0.8928 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.50142893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41645885
PAW double counting = 34884.53771697 -34215.06767711
entropy T*S EENTRO = 0.00316093
eigenvalues EBANDS = -2569.97900677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46112473 eV
energy without entropy = -445.46428566 energy(sigma->0) = -445.46217837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3778722E-04 (-0.4829392E-06)
number of electron 325.9999989 magnetization
augmentation part 9.2193732 magnetization
Broyden mixing:
rms(total) = 0.30678E-03 rms(broyden)= 0.30666E-03
rms(prec ) = 0.36646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
7.1471 3.1360 2.4699 2.4699 1.8686 0.9804 0.9804 1.0395 1.0395 1.0497
1.0497 0.9654 0.9654 1.0599 1.0599 0.8696 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.44568939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41584048
PAW double counting = 34882.87260335 -34213.40214085
entropy T*S EENTRO = 0.00316091
eigenvalues EBANDS = -2570.03458833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46116252 eV
energy without entropy = -445.46432343 energy(sigma->0) = -445.46221616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4013273E-04 (-0.2546367E-06)
number of electron 325.9999989 magnetization
augmentation part 9.2193518 magnetization
Broyden mixing:
rms(total) = 0.28598E-03 rms(broyden)= 0.28591E-03
rms(prec ) = 0.31821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7341
7.3816 3.4833 2.6579 2.3007 2.3007 1.0428 1.0428 1.1421 1.1421 0.9438
0.9438 1.0277 1.0277 1.0169 1.0169 0.9333 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.38024741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41622516
PAW double counting = 34881.87131265 -34212.40130707
entropy T*S EENTRO = 0.00316089
eigenvalues EBANDS = -2570.09999821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46120265 eV
energy without entropy = -445.46436354 energy(sigma->0) = -445.46225628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1818213E-04 (-0.2212312E-06)
number of electron 325.9999989 magnetization
augmentation part 9.2192996 magnetization
Broyden mixing:
rms(total) = 0.15440E-03 rms(broyden)= 0.15427E-03
rms(prec ) = 0.17393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
7.4505 3.5927 2.7461 2.2964 2.2964 1.0550 1.0550 1.1090 1.1090 0.8905
0.8905 1.0367 1.0367 1.0489 1.0489 0.9320 0.9320 0.8220 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.33517624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41617923
PAW double counting = 34881.66385848 -34212.19431112
entropy T*S EENTRO = 0.00316087
eigenvalues EBANDS = -2570.14458337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46122083 eV
energy without entropy = -445.46438171 energy(sigma->0) = -445.46227446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8651052E-05 (-0.2032777E-06)
number of electron 325.9999989 magnetization
augmentation part 9.2192996 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23177.24777712
-Hartree energ DENC = -37895.30779909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41588928
PAW double counting = 34881.59934262 -34212.12964077
entropy T*S EENTRO = 0.00316087
eigenvalues EBANDS = -2570.17183371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46122948 eV
energy without entropy = -445.46439035 energy(sigma->0) = -445.46228311
--------------------------------------------------------------------------------------------------------
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 -89.2569 2 -89.3005 3 -89.2560 4 -89.2746 5 -89.6012
6 -89.5659 7 -89.1915 8 -89.6211 9 -89.1829 10 -89.6139
11 -91.4581 12 -89.2282 13 -89.2724 14 -89.2422 15 -89.3381
16 -89.5594 17 -89.5759 18 -89.2873 19 -89.6101 20 -89.3153
21 -89.6226 22 -89.2553 23 -89.3229 24 -89.2571 25 -89.2703
26 -89.7818 27 -89.5462 28 -89.1429 29 -89.6245 30 -89.1796
31 -89.6135 32 -89.2348 33 -89.2748 34 -89.2388 35 -89.3310
36 -89.4728 37 -89.7988 38 -89.3301 39 -89.6106 40 -89.3449
41 -89.6222 42 -91.3584 43 -76.9570 44 -76.4379 45 -76.4309
46 -76.4326 47 -76.3527 48 -76.3625 49 -76.4331 50 -76.4363
51 -76.3980 52 -76.4032 53 -76.4257 54 -76.4298 55 -76.4239
56 -76.8675 57 -76.4321 58 -76.4291 59 -39.6443 60 -39.7456
61 -39.7760 62 -39.5926 63 -40.4761 64 -39.7727 65 -39.7508
66 -40.5543 67 -39.5613 68 -39.7532 69 -39.7721 70 -39.6264
71 -39.7757 72 -39.7435 73 -40.3110 74 -71.0484 75 -81.6165
76 -81.4931 77 -81.2502 78 -82.0493 79 -79.3377 80 -81.9757
E-fermi : -0.0251 XC(G=0): -5.5286 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5726 2.00000
2 -26.3031 2.00000
3 -25.9474 2.00000
4 -25.6397 2.00000
5 -25.3232 2.00000
6 -23.9702 2.00000
7 -21.2081 2.00000
8 -21.1684 2.00000
9 -21.1249 2.00000
10 -21.1142 2.00000
11 -20.9163 2.00000
12 -20.6998 2.00000
13 -20.6351 2.00000
14 -20.6340 2.00000
15 -20.6324 2.00000
16 -20.6307 2.00000
17 -20.6247 2.00000
18 -20.6074 2.00000
19 -20.6013 2.00000
20 -20.1932 2.00000
21 -20.1332 2.00000
22 -20.0532 2.00000
23 -16.3501 2.00000
24 -11.8303 2.00000
25 -11.2393 2.00000
26 -11.0532 2.00000
27 -10.7731 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
19.124 26.685 0.001 0.001 0.000 0.003 0.001 0.000
26.685 37.241 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
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 29244.38965-34614.21766 28547.01016 132.68984 -31.92362 -62.13239
Hartree 33673.30219-28370.69317 32592.61006 49.46366 8.92033 -0.74735
E(xc) -1329.14992 -1330.11151 -1327.93426 0.29450 -0.10434 -0.16762
Local -67177.95963 58726.71800-65370.44386 -174.39399 9.67749 47.57726
n-local 901.59462 903.96125 903.46046 2.22699 -3.25545 -0.47056
augment -24.36860 -20.21543 -22.78925 -1.09439 1.42751 2.43129
Kinetic 4569.28699 4543.83523 4512.07082 -9.39653 16.27131 10.84740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.6519659 -16.1666373 -21.4592124 -0.2099244 1.0132310 -2.6619640
in kB 1.2583969 -12.3150523 -16.3467094 -0.1599114 0.7718360 -2.0277703
external PRESSURE = -9.1344549 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)
-----------------------------------------------------------------------------------
6.50278 7.78315 0.68670 0.003535 0.010429 0.010858
6.50694 9.75447 4.81151 0.016267 -0.001359 0.018506
0.75526 7.77831 2.08531 0.001176 0.022917 -0.001273
0.75570 9.70793 3.44833 0.009864 0.013246 -0.017642
6.55811 13.69844 4.72439 0.011570 0.120852 0.133762
0.79091 13.61091 3.33570 0.001656 0.021046 -0.050928
6.50171 11.61448 0.71667 0.042908 0.049994 -0.069705
6.47632 5.81229 4.78974 -0.001866 -0.011783 0.011175
0.76237 11.61154 2.07619 0.001757 0.008807 0.032235
0.72763 5.79292 3.40407 0.000615 -0.010723 -0.013352
2.48890 16.61696 5.63491 0.473819 0.022753 0.309448
6.50609 7.79517 6.12412 0.000227 0.014931 0.003484
6.50764 9.72221 10.17180 -0.001834 -0.005792 0.003614
0.75720 7.80989 7.51634 0.007718 0.031832 -0.011953
0.76357 9.79019 8.81536 0.005421 0.060421 -0.032215
6.50828 13.61114 10.27319 -0.032058 0.088908 0.007564
0.76707 13.72067 8.93396 0.178423 0.210414 -0.088745
6.51666 11.75166 6.09603 0.008641 -0.026982 0.074388
6.47638 5.79230 10.21365 -0.005766 -0.010950 0.017784
0.75931 11.79112 7.49980 0.001328 -0.027856 -0.020792
0.72967 5.81572 8.83350 -0.001744 -0.013794 -0.007157
2.67217 7.78291 0.68727 0.000902 0.018611 0.013186
2.67622 9.75099 4.80454 -0.022089 0.041731 0.034763
4.58771 7.78514 2.08620 0.000065 -0.000786 -0.009652
4.59551 9.70972 3.45310 -0.008946 0.029417 -0.025301
2.71631 13.65752 4.68675 -0.041009 -0.355612 -0.152814
4.64762 13.64552 3.35717 0.006095 -0.024985 -0.084381
2.69198 11.61370 0.73254 -0.013954 -0.031846 -0.002751
2.64393 5.80682 4.78773 0.000290 -0.004884 0.011088
4.60355 11.63001 2.10641 0.010914 0.014689 -0.010622
4.56051 5.79935 3.40437 -0.002482 -0.016828 -0.005570
2.67048 7.79026 6.12256 0.007178 0.041244 -0.008198
2.68110 9.72612 10.17826 -0.002981 -0.006679 0.000059
4.58818 7.80205 7.50984 -0.001025 0.022121 -0.004115
4.59354 9.77783 8.80921 -0.007074 0.006054 0.001524
2.66383 13.59127 10.29959 0.121341 0.031604 0.093554
4.56901 13.67070 8.93145 0.007858 0.056174 -0.025412
2.68049 11.74473 6.10946 -0.018720 -0.020191 0.037323
2.64481 5.79214 10.21530 0.001505 -0.013249 0.013141
4.60234 11.76604 7.49258 -0.027526 -0.017973 -0.054864
4.56005 5.81070 8.83269 -0.001311 -0.008561 -0.014507
4.65885 16.69673 8.00787 -0.263282 0.426649 -0.403359
2.72756 15.04206 5.62182 -0.174336 -0.322657 0.228915
0.85697 14.94217 2.29240 -0.010721 -0.011175 0.075296
2.56034 4.50454 5.86281 -0.009202 0.017995 -0.034784
0.64223 4.48143 2.34011 -0.008368 0.011981 0.037275
2.78538 14.91928 0.50279 -0.023875 -0.041781 -0.062391
1.04488 15.23094 8.24057 0.166898 -0.513951 0.181419
2.55899 4.48362 0.44541 -0.008081 0.013899 -0.035485
0.64480 4.52770 7.74182 -0.007665 0.009535 0.038971
6.54321 15.04524 5.73576 -0.230211 -0.351678 -0.077836
4.70306 14.95831 2.29772 0.009872 0.009011 0.042345
6.39053 4.51179 5.86673 -0.008905 0.012025 -0.036079
4.47637 4.48828 2.33973 -0.009329 0.012609 0.036591
6.60468 14.93806 0.47941 -0.023861 0.025311 -0.031536
4.53147 15.10999 8.04765 -0.102214 -0.570626 -0.038722
6.39144 4.48462 0.44452 -0.009048 0.011525 -0.037028
4.47513 4.51984 7.74429 -0.007756 0.012310 0.037951
0.09439 15.02803 1.63413 -0.007408 -0.025817 0.009934
7.15110 4.43144 6.51846 0.015941 0.009189 0.014272
1.40115 4.39558 1.68882 0.014988 0.009207 -0.014150
2.01419 15.03002 1.14424 0.005898 0.010009 0.022448
0.32287 15.75802 7.86990 -0.361276 0.098166 -0.023445
7.14987 4.39853 1.09654 0.015208 0.009154 0.013730
1.40690 4.44048 7.09278 0.016818 0.007535 -0.015506
7.23122 15.72536 5.65469 0.106035 0.152731 -0.132776
3.93517 15.03649 1.64169 -0.012217 -0.033185 0.021001
3.31995 4.42223 6.51507 0.017189 0.013333 0.013473
5.23459 4.40134 1.68771 0.015262 0.011516 -0.012744
5.84327 15.03858 1.13600 -0.019292 -0.009370 0.017293
3.31785 4.39899 1.09694 0.015344 0.009458 0.015490
5.23670 4.43645 7.09386 0.015880 0.008195 -0.013756
3.30961 19.07224 7.10980 0.000167 -1.983038 -0.304727
3.69462 17.41643 6.65375 -0.450899 -0.898555 0.759368
6.16166 17.16281 7.80098 0.245975 0.137304 -0.126719
2.62504 17.16529 4.16901 -0.030358 0.429137 -0.497719
4.20608 17.25904 9.42339 -0.194540 0.261457 -0.184524
0.99298 16.95708 6.10291 0.001169 0.133237 0.014281
3.22203 19.95507 7.33016 -0.321481 2.435980 0.662995
4.46514 18.19743 5.73424 0.900990 0.136011 -0.275267
-----------------------------------------------------------------------------------
total drift: 0.026177 -0.032096 -0.002809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4612294846 eV
energy without entropy= -445.4643903505 energy(sigma->0) = -445.46228311
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.920 0.152 1.777
6 0.707 0.928 0.149 1.785
7 0.724 0.940 0.060 1.724
8 0.706 0.915 0.147 1.768
9 0.723 0.942 0.060 1.725
10 0.706 0.917 0.147 1.770
11 0.632 0.967 0.500 2.099
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.926 0.057 1.707
15 0.722 0.921 0.060 1.703
16 0.709 0.925 0.149 1.782
17 0.705 0.917 0.152 1.774
18 0.723 0.926 0.057 1.705
19 0.706 0.917 0.148 1.771
20 0.724 0.917 0.055 1.696
21 0.706 0.915 0.147 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.708
25 0.722 0.935 0.063 1.720
26 0.707 0.917 0.156 1.780
27 0.708 0.928 0.150 1.786
28 0.723 0.946 0.060 1.730
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.707
36 0.708 0.933 0.149 1.791
37 0.706 0.905 0.148 1.759
38 0.722 0.923 0.056 1.702
39 0.706 0.917 0.148 1.771
40 0.722 0.922 0.056 1.700
41 0.706 0.915 0.147 1.768
42 0.625 0.951 0.489 2.065
43 1.238 2.982 0.006 4.225
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.247 2.935 0.010 4.192
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 2.933 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
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 0.138 0.006 0.000 0.144
63 0.153 0.006 0.000 0.159
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 0.158
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 0.154 0.009 0.001 0.164
74 0.980 2.067 0.021 3.068
75 1.474 3.756 0.006 5.235
76 1.475 3.756 0.006 5.238
77 1.476 3.747 0.006 5.229
78 1.473 3.755 0.005 5.234
79 1.471 3.772 0.009 5.251
80 1.493 3.644 0.011 5.149
--------------------------------------------------
tot 61.80 110.53 5.00 177.33
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 712.652
User time (sec): 711.020
System time (sec): 1.632
Elapsed time (sec): 712.767
Maximum memory used (kb): 1565924.
Average memory used (kb): N/A
Minor page faults: 166397
Major page faults: 0
Voluntary context switches: 7471