iterations/neb0_image06_iter53_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 20:03:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 22 2.37 1 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.102 0.537 0.307- 44 1.69 26 2.35 5 2.35 9 2.35
7 0.850 0.459 0.066- 13 2.34 9 2.35 30 2.35 16 2.37
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- 4 2.34 28 2.35 7 2.35 6 2.35
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.318 0.655 0.521- 76 1.59 43 1.61 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37
17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.464 0.563- 20 2.36 40 2.36 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 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.538 0.430- 43 1.69 27 2.35 6 2.35 38 2.37
27 0.608 0.539 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.194- 25 2.34 28 2.35 7 2.35 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- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.598 0.539 0.825- 56 1.69 36 2.35 16 2.35 40 2.38
38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.37
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.79
43 0.354 0.593 0.519- 11 1.61 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.142 0.602 0.767- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.858 0.592 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.743- 42 1.60 37 1.69
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.050 0.620 0.721- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.939 0.621 0.519- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.754 0.657- 79 0.94
74 0.471 0.687 0.618- 80 1.52 11 1.77 42 1.79
75 0.795 0.680 0.717- 42 1.59
76 0.314 0.680 0.387- 11 1.59
77 0.538 0.683 0.866- 42 1.59
78 0.127 0.669 0.573- 11 1.61
79 0.429 0.791 0.667- 73 0.94
80 0.605 0.700 0.520- 74 1.52
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849158870 0.307657650 0.063340770
0.849820170 0.385191310 0.444116250
0.099128480 0.307494540 0.192333570
0.099174900 0.383589680 0.318257990
0.856363190 0.540436310 0.437016410
0.102428630 0.537484980 0.307146150
0.850110090 0.458957620 0.065616590
0.845345060 0.229736440 0.442040710
0.099705000 0.458634430 0.192102910
0.095192390 0.229001380 0.314039410
0.318492510 0.655405810 0.520918240
0.849439890 0.308009300 0.565376690
0.849649330 0.384198790 0.938424740
0.099419900 0.309044710 0.693660500
0.100122310 0.387484490 0.813093880
0.850749260 0.537873130 0.948032330
0.104458230 0.542284290 0.826243730
0.851030680 0.463731960 0.563408870
0.845347880 0.228983370 0.942460460
0.099848470 0.466548780 0.692172810
0.095552890 0.230034080 0.815084800
0.349122000 0.307655010 0.063365800
0.349086580 0.385640750 0.443788680
0.599094820 0.307780590 0.192385070
0.599879760 0.383879700 0.318719890
0.354653050 0.537947750 0.430074020
0.608300530 0.538795440 0.308848490
0.351616500 0.458369850 0.068626030
0.345236360 0.229649740 0.441857720
0.602203360 0.459422120 0.193808940
0.595337760 0.229295090 0.314138330
0.348902190 0.308160750 0.564852710
0.349948370 0.384309240 0.939234460
0.598982920 0.308395310 0.693022580
0.599400230 0.386288170 0.813033530
0.350450430 0.536260880 0.952356100
0.597584780 0.538953130 0.824881930
0.349502280 0.463909660 0.564054730
0.345512510 0.228961240 0.942608050
0.600373490 0.464351040 0.690715080
0.595327310 0.229690080 0.814857140
0.601593740 0.658755610 0.738637070
0.353974870 0.592950780 0.518600500
0.111151380 0.590176130 0.211668720
0.334661800 0.178116440 0.540611860
0.084296200 0.177159200 0.216150210
0.364528240 0.589189780 0.046575510
0.142146080 0.602113420 0.767491610
0.334431420 0.177291470 0.040923570
0.084650460 0.179200800 0.714392440
0.857651790 0.592269910 0.533218790
0.613628960 0.591334330 0.213311460
0.834401810 0.178264400 0.540930440
0.584649800 0.177534090 0.216039590
0.860746180 0.590330250 0.044150030
0.593513680 0.595610480 0.742709350
0.834538680 0.177311890 0.040766040
0.584554890 0.178676970 0.714700890
0.012173480 0.593172730 0.150424840
0.933413350 0.175255310 0.601315420
0.183092630 0.173850980 0.155811090
0.263904840 0.593701440 0.105527920
0.050254900 0.620035140 0.721120680
0.933331620 0.173972670 0.101104910
0.183931170 0.175756740 0.654337080
0.939069770 0.621260310 0.518931310
0.513635140 0.593734460 0.152503500
0.433604050 0.174880810 0.600950770
0.683440730 0.174199790 0.155706780
0.761879460 0.594069640 0.105086320
0.433244750 0.174043160 0.101264650
0.683686640 0.175459260 0.654449900
0.431047150 0.754396920 0.656865370
0.471450040 0.686885080 0.618390090
0.795293020 0.679566590 0.716575890
0.313970240 0.680489590 0.386949130
0.537532270 0.682936800 0.866165100
0.127239740 0.669410660 0.573270740
0.429369010 0.791415810 0.666642720
0.605305390 0.700155880 0.519861890
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)
0.84915887 0.30765765 0.06334077
0.84982017 0.38519131 0.44411625
0.09912848 0.30749454 0.19233357
0.09917490 0.38358968 0.31825799
0.85636319 0.54043631 0.43701641
0.10242863 0.53748498 0.30714615
0.85011009 0.45895762 0.06561659
0.84534506 0.22973644 0.44204071
0.09970500 0.45863443 0.19210291
0.09519239 0.22900138 0.31403941
0.31849251 0.65540581 0.52091824
0.84943989 0.30800930 0.56537669
0.84964933 0.38419879 0.93842474
0.09941990 0.30904471 0.69366050
0.10012231 0.38748449 0.81309388
0.85074926 0.53787313 0.94803233
0.10445823 0.54228429 0.82624373
0.85103068 0.46373196 0.56340887
0.84534788 0.22898337 0.94246046
0.09984847 0.46654878 0.69217281
0.09555289 0.23003408 0.81508480
0.34912200 0.30765501 0.06336580
0.34908658 0.38564075 0.44378868
0.59909482 0.30778059 0.19238507
0.59987976 0.38387970 0.31871989
0.35465305 0.53794775 0.43007402
0.60830053 0.53879544 0.30884849
0.35161650 0.45836985 0.06862603
0.34523636 0.22964974 0.44185772
0.60220336 0.45942212 0.19380894
0.59533776 0.22929509 0.31413833
0.34890219 0.30816075 0.56485271
0.34994837 0.38430924 0.93923446
0.59898292 0.30839531 0.69302258
0.59940023 0.38628817 0.81303353
0.35045043 0.53626088 0.95235610
0.59758478 0.53895313 0.82488193
0.34950228 0.46390966 0.56405473
0.34551251 0.22896124 0.94260805
0.60037349 0.46435104 0.69071508
0.59532731 0.22969008 0.81485714
0.60159374 0.65875561 0.73863707
0.35397487 0.59295078 0.51860050
0.11115138 0.59017613 0.21166872
0.33466180 0.17811644 0.54061186
0.08429620 0.17715920 0.21615021
0.36452824 0.58918978 0.04657551
0.14214608 0.60211342 0.76749161
0.33443142 0.17729147 0.04092357
0.08465046 0.17920080 0.71439244
0.85765179 0.59226991 0.53321879
0.61362896 0.59133433 0.21331146
0.83440181 0.17826440 0.54093044
0.58464980 0.17753409 0.21603959
0.86074618 0.59033025 0.04415003
0.59351368 0.59561048 0.74270935
0.83453868 0.17731189 0.04076604
0.58455489 0.17867697 0.71470089
0.01217348 0.59317273 0.15042484
0.93341335 0.17525531 0.60131542
0.18309263 0.17385098 0.15581109
0.26390484 0.59370144 0.10552792
0.05025490 0.62003514 0.72112068
0.93333162 0.17397267 0.10110491
0.18393117 0.17575674 0.65433708
0.93906977 0.62126031 0.51893131
0.51363514 0.59373446 0.15250350
0.43360405 0.17488081 0.60095077
0.68344073 0.17419979 0.15570678
0.76187946 0.59406964 0.10508632
0.43324475 0.17404316 0.10126465
0.68368664 0.17545926 0.65444990
0.43104715 0.75439692 0.65686537
0.47145004 0.68688508 0.61839009
0.79529302 0.67956659 0.71657589
0.31397024 0.68048959 0.38694913
0.53753227 0.68293680 0.86616510
0.12723974 0.66941066 0.57327074
0.42936901 0.79141581 0.66664272
0.60530539 0.70015588 0.51986189
position of ions in cartesian coordinates (Angst):
6.50718934 7.79179918 0.68644039
6.51225694 9.75543216 4.81300327
0.75963146 7.78766822 2.08436890
0.75998718 9.71486895 3.44904458
6.56239676 13.68719807 4.73606046
0.78492083 13.61245210 3.32862269
6.51447863 11.62365248 0.71110405
6.47796373 5.81835103 4.79051010
0.76404939 11.61546730 2.08186918
0.72946880 5.79973475 3.40332674
2.44063995 16.59893863 5.64532641
6.50934282 7.80070513 6.12713419
6.51094778 9.73029540 10.16995290
0.76186464 7.82692813 7.51737919
0.76724727 9.81350969 8.81170978
6.51937665 13.62228247 10.27407285
0.80047386 13.73400039 8.95421813
6.52153320 11.74456837 6.10580841
6.47798534 5.79927863 10.21368904
0.76514881 11.81590771 7.50125671
0.73223135 5.82588912 8.83328590
2.67535680 7.79173231 0.68671165
2.67508537 9.76681476 4.80945331
4.59092352 7.79491278 2.08492702
4.59693859 9.72221406 3.45405032
2.71774179 13.62417231 4.66082397
4.66146779 13.64564107 3.34707139
2.69447240 11.60876650 0.74371813
2.64558075 5.81615525 4.78852699
4.61474457 11.63541650 2.10035787
4.56213279 5.80717331 3.40439876
2.67367237 7.80454079 6.12145568
2.68168935 9.73309267 10.17872804
4.59006601 7.81048130 7.51046589
4.59326390 9.78321145 8.81105575
2.68553669 13.58145030 10.32093067
4.57935193 13.64963476 8.93945994
2.67827092 11.74906883 6.11280776
2.64769692 5.79871816 10.21528852
4.60072209 11.76024731 7.48545891
4.56205271 5.81717690 8.83081869
4.61007299 16.68377633 8.00480197
2.71254483 15.01719004 5.62020845
0.85176414 14.94691870 2.29390895
2.56454684 4.51101258 5.85875129
0.64597021 4.48676933 2.34247602
2.79341636 14.92193821 0.50475091
1.08927963 15.24924490 8.31750613
2.56278141 4.49011923 0.44349937
0.64868494 4.53847530 7.74205661
6.57227143 14.99994619 5.77863066
4.70230008 14.97625151 2.31171175
6.39410451 4.51475985 5.86220382
4.48022988 4.49626387 2.34127721
6.59598405 14.95082198 0.47846535
4.54815468 15.08455014 8.04893433
6.39515336 4.49063639 0.44179217
4.47950258 4.52520868 7.74539937
0.09328659 15.02281119 1.63019310
7.15283984 4.43855103 6.51661155
1.40305713 4.40298469 1.68856529
2.02232918 15.03620141 1.14363351
0.38510832 15.70313396 7.81497230
7.15221354 4.40606663 1.09570020
1.40948295 4.45125035 7.09122106
7.19618555 15.73416286 5.62379353
3.93603744 15.03703768 1.65272008
3.32275120 4.42906637 6.51265974
5.23727466 4.41181872 1.68743486
5.83835849 15.04552652 1.13884777
3.31999784 4.40785188 1.09743134
5.23915909 4.44371631 7.09244372
3.30315742 19.10600728 7.11862080
3.61276880 17.39618891 6.70165419
6.09440994 17.21083937 7.76571923
2.40598535 17.23421545 4.19346833
4.11916354 17.29619398 9.38685639
0.97505085 16.95362826 6.21268406
3.29029766 20.04355509 7.22458048
4.63851573 17.73228785 5.63387847
--------------------------------------------------------------------------------------------------------
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 810246. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9231. 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 2377
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2094087E+04 (-0.1161167E+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 = 23424.70993228
-Hartree energ DENC = -37601.49625326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28921480
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01606423
eigenvalues EBANDS = -539.48763471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.08654776 eV
energy without entropy = 2094.10261200 energy(sigma->0) = 2094.09190251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2234542E+04 (-0.2146551E+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 = 23424.70993228
-Hartree energ DENC = -37601.49625326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28921480
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00655131
eigenvalues EBANDS = -2774.05187434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.45507632 eV
energy without entropy = -140.46162763 energy(sigma->0) = -140.45726009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3219671E+03 (-0.3187772E+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 = 23424.70993228
-Hartree energ DENC = -37601.49625326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28921480
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00331105
eigenvalues EBANDS = -3096.01569225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.42213449 eV
energy without entropy = -462.42544554 energy(sigma->0) = -462.42323817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1235551E+02 (-0.1229222E+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 = 23424.70993228
-Hartree energ DENC = -37601.49625326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28921480
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350203
eigenvalues EBANDS = -3108.37139807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.77764933 eV
energy without entropy = -474.78115136 energy(sigma->0) = -474.77881668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4639420E+00 (-0.4635678E+00)
number of electron 325.9999972 magnetization
augmentation part 11.8125604 magnetization
Broyden mixing:
rms(total) = 0.42094E+01 rms(broyden)= 0.42053E+01
rms(prec ) = 0.43635E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -37601.49625326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28921480
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350991
eigenvalues EBANDS = -3108.83534799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.24159137 eV
energy without entropy = -475.24510128 energy(sigma->0) = -475.24276134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2924917E+02 (-0.1256850E+02)
number of electron 325.9999974 magnetization
augmentation part 9.4794192 magnetization
Broyden mixing:
rms(total) = 0.24802E+01 rms(broyden)= 0.24793E+01
rms(prec ) = 0.25069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -37993.31139608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13852001
PAW double counting = 19885.51804416 -19216.04712499
entropy T*S EENTRO = 0.00395333
eigenvalues EBANDS = -2706.88622356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99242065 eV
energy without entropy = -445.99637397 energy(sigma->0) = -445.99373842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1577351E+00 (-0.1583468E+01)
number of electron 325.9999973 magnetization
augmentation part 8.9181046 magnetization
Broyden mixing:
rms(total) = 0.10499E+01 rms(broyden)= 0.10497E+01
rms(prec ) = 0.10748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
1.1987 1.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38061.58990475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00709593
PAW double counting = 28223.71634406 -27554.31686305
entropy T*S EENTRO = 0.00333993
eigenvalues EBANDS = -2644.56197434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15015573 eV
energy without entropy = -446.15349566 energy(sigma->0) = -446.15126904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.4997634E+00 (-0.1867563E+00)
number of electron 325.9999974 magnetization
augmentation part 9.1436311 magnetization
Broyden mixing:
rms(total) = 0.44670E+00 rms(broyden)= 0.44665E+00
rms(prec ) = 0.46018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
1.0399 1.0399 2.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38075.93239877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91558352
PAW double counting = 31571.84267957 -30902.17397885
entropy T*S EENTRO = 0.00319676
eigenvalues EBANDS = -2631.89728108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65039236 eV
energy without entropy = -445.65358912 energy(sigma->0) = -445.65145795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5172289E-01 (-0.5182863E-01)
number of electron 325.9999974 magnetization
augmentation part 9.1996896 magnetization
Broyden mixing:
rms(total) = 0.84638E-01 rms(broyden)= 0.84598E-01
rms(prec ) = 0.89913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
2.5012 1.0906 1.0906 1.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38123.06250567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07800312
PAW double counting = 34608.07354751 -33938.61499954
entropy T*S EENTRO = 0.00322281
eigenvalues EBANDS = -2588.66774418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59866947 eV
energy without entropy = -445.60189227 energy(sigma->0) = -445.59974374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8813033E-02 (-0.1258636E-01)
number of electron 325.9999974 magnetization
augmentation part 9.1549934 magnetization
Broyden mixing:
rms(total) = 0.50179E-01 rms(broyden)= 0.50140E-01
rms(prec ) = 0.53827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.4156 1.7588 0.9780 1.0652 1.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38133.85808712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82702229
PAW double counting = 34987.28984546 -34317.79260801
entropy T*S EENTRO = 0.00321398
eigenvalues EBANDS = -2578.66867559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60748250 eV
energy without entropy = -445.61069648 energy(sigma->0) = -445.60855383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.4347816E-02 (-0.2098043E-02)
number of electron 325.9999974 magnetization
augmentation part 9.1688392 magnetization
Broyden mixing:
rms(total) = 0.19502E-01 rms(broyden)= 0.19485E-01
rms(prec ) = 0.23041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
2.5323 1.9058 1.0952 0.9997 1.0410 1.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38132.99618866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70856145
PAW double counting = 34842.24504884 -34172.61973044
entropy T*S EENTRO = 0.00319974
eigenvalues EBANDS = -2579.54452774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61183032 eV
energy without entropy = -445.61503005 energy(sigma->0) = -445.61289689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2263396E-02 (-0.5436002E-03)
number of electron 325.9999974 magnetization
augmentation part 9.1716838 magnetization
Broyden mixing:
rms(total) = 0.11322E-01 rms(broyden)= 0.11316E-01
rms(prec ) = 0.14579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.7928 2.4598 0.9492 1.1126 1.1126 1.0426 1.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38135.55503870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86643476
PAW double counting = 34838.07474828 -34168.45368002
entropy T*S EENTRO = 0.00319877
eigenvalues EBANDS = -2577.14156329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61409371 eV
energy without entropy = -445.61729249 energy(sigma->0) = -445.61515997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2575011E-02 (-0.3223157E-03)
number of electron 325.9999974 magnetization
augmentation part 9.1663400 magnetization
Broyden mixing:
rms(total) = 0.67966E-02 rms(broyden)= 0.67907E-02
rms(prec ) = 0.91353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
2.6852 2.3425 1.0383 1.0383 1.0712 1.0712 0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.45642709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96283941
PAW double counting = 34811.21462919 -34141.58439911
entropy T*S EENTRO = 0.00319431
eigenvalues EBANDS = -2575.34831193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61666872 eV
energy without entropy = -445.61986304 energy(sigma->0) = -445.61773349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7150145E-03 (-0.5090002E-04)
number of electron 325.9999974 magnetization
augmentation part 9.1691197 magnetization
Broyden mixing:
rms(total) = 0.48032E-02 rms(broyden)= 0.48010E-02
rms(prec ) = 0.73267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
2.7748 2.2821 1.4758 1.0508 1.0508 1.1098 1.1098 0.9727 0.7186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.29681585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95405843
PAW double counting = 34807.17889402 -34137.54988235
entropy T*S EENTRO = 0.00319443
eigenvalues EBANDS = -2575.49863891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61738374 eV
energy without entropy = -445.62057817 energy(sigma->0) = -445.61844855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1907600E-02 (-0.5304703E-04)
number of electron 325.9999974 magnetization
augmentation part 9.1691638 magnetization
Broyden mixing:
rms(total) = 0.32726E-02 rms(broyden)= 0.32698E-02
rms(prec ) = 0.51911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
3.3097 2.4233 2.2513 0.9939 0.9939 1.0507 1.0507 1.0808 0.8747 0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.73674637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97985314
PAW double counting = 34799.39049643 -34129.77032112
entropy T*S EENTRO = 0.00319428
eigenvalues EBANDS = -2575.07757419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61929134 eV
energy without entropy = -445.62248562 energy(sigma->0) = -445.62035610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2436089E-02 (-0.4202154E-04)
number of electron 325.9999974 magnetization
augmentation part 9.1696842 magnetization
Broyden mixing:
rms(total) = 0.32607E-02 rms(broyden)= 0.32595E-02
rms(prec ) = 0.39778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
3.7726 2.4822 2.4822 0.9975 0.9975 1.0354 1.0354 1.0358 1.0358 0.9749
0.8047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.93138835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99003839
PAW double counting = 34789.06982537 -34119.45193602
entropy T*S EENTRO = 0.00319304
eigenvalues EBANDS = -2574.89326633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62172743 eV
energy without entropy = -445.62492046 energy(sigma->0) = -445.62279177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1036399E-02 (-0.2867286E-04)
number of electron 325.9999974 magnetization
augmentation part 9.1706374 magnetization
Broyden mixing:
rms(total) = 0.19386E-02 rms(broyden)= 0.19367E-02
rms(prec ) = 0.23900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
4.0155 2.5294 2.5294 1.1143 1.1143 1.0803 1.0803 1.0392 0.9962 0.9962
0.8318 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.84585859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99088339
PAW double counting = 34793.85982307 -34124.24186396
entropy T*S EENTRO = 0.00319278
eigenvalues EBANDS = -2574.98074702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62276383 eV
energy without entropy = -445.62595661 energy(sigma->0) = -445.62382809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6041055E-03 (-0.1823569E-04)
number of electron 325.9999974 magnetization
augmentation part 9.1705596 magnetization
Broyden mixing:
rms(total) = 0.23363E-02 rms(broyden)= 0.23344E-02
rms(prec ) = 0.25651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
4.9619 2.7178 2.2934 1.7509 0.9891 0.9891 0.9973 0.9973 1.0899 1.0899
1.0432 0.8163 0.8163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.64805598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98891386
PAW double counting = 34802.29282245 -34132.67449746
entropy T*S EENTRO = 0.00319288
eigenvalues EBANDS = -2575.17755017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62336793 eV
energy without entropy = -445.62656081 energy(sigma->0) = -445.62443222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2643461E-03 (-0.4417532E-05)
number of electron 325.9999974 magnetization
augmentation part 9.1701396 magnetization
Broyden mixing:
rms(total) = 0.18601E-02 rms(broyden)= 0.18599E-02
rms(prec ) = 0.20102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
6.1165 2.9502 2.3624 2.3624 1.0369 1.0369 1.0049 1.0049 0.8970 0.8970
0.9455 0.9455 0.9285 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.52775422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98751036
PAW double counting = 34804.19626685 -34134.57775708
entropy T*S EENTRO = 0.00319300
eigenvalues EBANDS = -2575.29689768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62363228 eV
energy without entropy = -445.62682528 energy(sigma->0) = -445.62469661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1446292E-03 (-0.5655226E-05)
number of electron 325.9999974 magnetization
augmentation part 9.1703614 magnetization
Broyden mixing:
rms(total) = 0.62256E-03 rms(broyden)= 0.62094E-03
rms(prec ) = 0.71984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
6.5024 3.0402 2.3498 2.3498 1.0337 1.0337 0.9774 0.9774 1.0322 1.0322
0.9463 0.9463 0.9361 0.9361 0.6968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.33754328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98345146
PAW double counting = 34805.61436957 -34135.99409404
entropy T*S EENTRO = 0.00319321
eigenvalues EBANDS = -2575.48496033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62377691 eV
energy without entropy = -445.62697012 energy(sigma->0) = -445.62484131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4645450E-04 (-0.9280507E-06)
number of electron 325.9999974 magnetization
augmentation part 9.1701230 magnetization
Broyden mixing:
rms(total) = 0.39949E-03 rms(broyden)= 0.39923E-03
rms(prec ) = 0.48621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
6.7384 3.0720 2.4732 2.2427 1.0664 1.0664 1.2405 1.2405 0.9888 0.9888
0.9606 0.9606 0.8702 0.8702 0.8041 0.8041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.28255101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98403858
PAW double counting = 34805.35283855 -34135.73312001
entropy T*S EENTRO = 0.00319323
eigenvalues EBANDS = -2575.54002920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62382336 eV
energy without entropy = -445.62701659 energy(sigma->0) = -445.62488777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4662542E-04 (-0.4109641E-06)
number of electron 325.9999974 magnetization
augmentation part 9.1700410 magnetization
Broyden mixing:
rms(total) = 0.30254E-03 rms(broyden)= 0.30242E-03
rms(prec ) = 0.36694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6839
7.2894 3.1110 2.4302 2.4302 1.6502 1.0266 1.0266 0.9933 0.9933 1.0506
1.0506 1.1077 1.1077 0.8858 0.8858 0.8464 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.20023828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98392802
PAW double counting = 34804.39868383 -34134.77882590
entropy T*S EENTRO = 0.00319320
eigenvalues EBANDS = -2575.62241735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62386999 eV
energy without entropy = -445.62706319 energy(sigma->0) = -445.62493439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3463566E-04 (-0.2035916E-06)
number of electron 325.9999974 magnetization
augmentation part 9.1700208 magnetization
Broyden mixing:
rms(total) = 0.22991E-03 rms(broyden)= 0.22984E-03
rms(prec ) = 0.27139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
7.4910 3.4530 2.4932 2.3221 2.3221 1.0563 1.0563 1.1566 1.1566 1.0051
1.0051 1.0636 1.0636 0.8864 0.8864 0.8726 0.8726 0.7263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.11147513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98329377
PAW double counting = 34802.98009292 -34133.36026939
entropy T*S EENTRO = 0.00319317
eigenvalues EBANDS = -2575.71054645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62390462 eV
energy without entropy = -445.62709779 energy(sigma->0) = -445.62496901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2280542E-04 (-0.2478928E-06)
number of electron 325.9999974 magnetization
augmentation part 9.1700831 magnetization
Broyden mixing:
rms(total) = 0.17205E-03 rms(broyden)= 0.17192E-03
rms(prec ) = 0.19288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
7.7220 3.7559 2.9086 2.3007 2.3007 1.0377 1.0377 1.1619 1.1619 0.9970
0.9970 1.1339 1.1339 0.8817 0.8817 0.9513 0.9513 0.7873 0.7873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38137.02366591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98217488
PAW double counting = 34802.16766864 -34132.54795180
entropy T*S EENTRO = 0.00319315
eigenvalues EBANDS = -2575.79715289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62392743 eV
energy without entropy = -445.62712058 energy(sigma->0) = -445.62499181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.9888870E-05 (-0.1670832E-06)
number of electron 325.9999974 magnetization
augmentation part 9.1700831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23424.70993228
-Hartree energ DENC = -38136.99054348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98249653
PAW double counting = 34802.33613384 -34132.71645961
entropy T*S EENTRO = 0.00319314
eigenvalues EBANDS = -2575.83056423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62393732 eV
energy without entropy = -445.62713046 energy(sigma->0) = -445.62500170
--------------------------------------------------------------------------------------------------------
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 -89.2995 2 -89.3355 3 -89.2968 4 -89.3140 5 -89.6502
6 -89.6064 7 -89.2113 8 -89.6532 9 -89.2123 10 -89.6477
11 -91.5627 12 -89.2591 13 -89.3115 14 -89.2777 15 -89.3799
16 -89.5782 17 -89.5814 18 -89.3390 19 -89.6445 20 -89.3682
21 -89.6559 22 -89.2933 23 -89.3584 24 -89.3004 25 -89.3153
26 -89.8234 27 -89.5974 28 -89.1759 29 -89.6569 30 -89.2114
31 -89.6472 32 -89.2678 33 -89.3169 34 -89.2706 35 -89.3660
36 -89.5006 37 -89.8197 38 -89.3762 39 -89.6416 40 -89.3923
41 -89.6536 42 -91.3552 43 -76.9974 44 -76.4991 45 -76.4681
46 -76.4697 47 -76.4253 48 -76.4293 49 -76.4692 50 -76.4727
51 -76.4974 52 -76.4755 53 -76.4605 54 -76.4684 55 -76.4762
56 -76.8664 57 -76.4718 58 -76.4640 59 -39.7046 60 -39.7826
61 -39.8126 62 -39.6845 63 -40.4034 64 -39.8129 65 -39.7860
66 -40.5905 67 -39.6392 68 -39.7918 69 -39.8111 70 -39.6943
71 -39.8118 72 -39.7801 73 -39.5764 74 -71.1288 75 -81.4678
76 -81.4805 77 -81.2808 78 -81.9585 79 -79.1293 80 -81.8107
E-fermi : -0.0659 XC(G=0): -5.5280 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2863 2.00000
2 -25.9593 2.00000
3 -25.7274 2.00000
4 -25.5190 2.00000
5 -25.2973 2.00000
6 -23.5772 2.00000
7 -21.2718 2.00000
8 -21.2027 2.00000
9 -21.1596 2.00000
10 -21.0729 2.00000
11 -20.8952 2.00000
12 -20.7874 2.00000
13 -20.6996 2.00000
14 -20.6870 2.00000
15 -20.6739 2.00000
16 -20.6721 2.00000
17 -20.6704 2.00000
18 -20.6701 2.00000
19 -20.6664 2.00000
20 -20.2349 2.00000
21 -20.1743 2.00000
22 -20.1315 2.00000
23 -16.6203 2.00000
24 -11.8797 2.00000
25 -11.2694 2.00000
26 -11.0749 2.00000
27 -10.8132 2.00000
28 -10.7638 2.00000
29 -10.6053 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 0.001 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 29641.27136-35081.47540 28864.84835 84.53486 -37.99988 -38.96942
Hartree 34039.32941-28778.39511 32875.95222 25.77844 -2.84117 14.95296
E(xc) -1328.74434 -1329.83501 -1327.47572 0.26909 -0.06456 -0.16230
Local -67939.42335 59590.75666-65965.94227 -105.61948 30.76017 6.08075
n-local 904.55311 904.50827 906.45590 0.37925 -2.17982 -1.28424
augment -25.17841 -19.48761 -23.57800 -0.62186 0.92720 2.87828
Kinetic 4563.80122 4550.98384 4504.11418 -5.24674 11.29274 15.83940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1656617 -18.3877005 -21.0686802 -0.5264272 -0.1053095 -0.6645656
in kB 0.1261940 -14.0069631 -16.0492187 -0.4010097 -0.0802203 -0.5062376
external PRESSURE = -9.9766626 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)
-----------------------------------------------------------------------------------
6.50719 7.79180 0.68644 0.001487 0.010967 0.000914
6.51226 9.75543 4.81300 -0.010356 -0.003955 -0.001578
0.75963 7.78767 2.08437 0.003724 0.001314 0.007758
0.75999 9.71487 3.44904 -0.004733 -0.004157 0.023066
6.56240 13.68720 4.73606 0.003656 -0.046457 -0.030163
0.78492 13.61245 3.32862 0.007193 -0.027615 0.016015
6.51448 11.62365 0.71110 0.002216 0.024112 -0.046539
6.47796 5.81835 4.79051 0.002174 0.008953 -0.008326
0.76405 11.61547 2.08187 -0.021307 -0.015998 -0.033281
0.72947 5.79973 3.40333 0.004139 0.016308 0.011632
2.44064 16.59894 5.64533 -0.021873 0.028573 0.117763
6.50934 7.80071 6.12713 0.005004 -0.004142 0.002195
6.51095 9.73030 10.16995 0.011258 0.005953 -0.018889
0.76186 7.82693 7.51738 0.006644 0.004386 0.000885
0.76725 9.81351 8.81171 -0.006994 -0.008796 -0.015805
6.51938 13.62228 10.27407 0.032916 0.024982 -0.024611
0.80047 13.73400 8.95422 0.017454 -0.142420 0.083145
6.52153 11.74457 6.10581 -0.003243 -0.016686 0.002263
6.47799 5.79928 10.21369 0.004014 0.011420 -0.009614
0.76515 11.81591 7.50126 -0.008157 -0.036423 0.037528
0.73223 5.82589 8.83329 0.003690 0.022359 0.003532
2.67536 7.79173 0.68671 0.002533 -0.008916 0.002129
2.67509 9.76681 4.80945 0.017759 -0.051297 -0.019540
4.59092 7.79491 2.08493 0.001100 0.012826 0.015720
4.59694 9.72221 3.45405 0.007855 0.010735 0.013261
2.71774 13.62417 4.66082 -0.024127 0.072598 0.029685
4.66147 13.64564 3.34707 -0.020362 -0.026010 0.058693
2.69447 11.60877 0.74372 0.020609 -0.027722 0.025136
2.64558 5.81616 4.78853 -0.001313 0.024249 -0.006563
4.61474 11.63542 2.10036 0.036497 -0.019065 -0.027976
4.56213 5.80717 3.40440 0.000033 0.012394 0.008981
2.67367 7.80454 6.12146 -0.002550 -0.010436 -0.001863
2.68169 9.73309 10.17873 -0.010380 -0.013806 -0.017795
4.59007 7.81048 7.51047 -0.003809 -0.003021 -0.007254
4.59326 9.78321 8.81106 0.008388 -0.005723 0.009625
2.68554 13.58145 10.32093 0.076370 0.013412 0.013781
4.57935 13.64963 8.93946 0.063502 0.136777 -0.071281
2.67827 11.74907 6.11281 -0.003198 -0.052511 0.013597
2.64770 5.79872 10.21529 -0.001624 0.009011 -0.007923
4.60072 11.76025 7.48546 0.006576 -0.002926 0.026434
4.56205 5.81718 8.83082 0.001124 0.009058 0.011575
4.61007 16.68378 8.00480 0.030672 0.141182 0.099713
2.71254 15.01719 5.62021 -0.181456 0.093447 -0.158938
0.85176 14.94692 2.29391 0.002100 -0.025948 0.039165
2.56455 4.51101 5.85875 -0.009720 0.017189 -0.001069
0.64597 4.48677 2.34248 -0.007299 0.012911 0.005149
2.79342 14.92194 0.50475 0.036846 -0.013682 0.024849
1.08928 15.24924 8.31751 -0.190189 -0.033819 -0.200390
2.56278 4.49012 0.44350 -0.007078 0.005797 -0.004005
0.64868 4.53848 7.74206 -0.007626 0.013161 0.006121
6.57227 14.99995 5.77863 0.030123 -0.014829 0.010331
4.70230 14.97625 2.31171 0.020065 -0.024629 0.019143
6.39410 4.51476 5.86220 -0.006936 0.003912 -0.003889
4.48023 4.49626 2.34128 -0.008024 0.006384 0.005467
6.59598 14.95082 0.47847 0.005625 0.010588 -0.009597
4.54815 15.08455 8.04893 -0.043280 -0.205286 0.071489
6.39515 4.49064 0.44179 -0.007910 0.006584 -0.005843
4.47950 4.52521 7.74540 -0.007554 0.005612 0.006005
0.09329 15.02281 1.63019 -0.029535 0.028307 -0.005716
7.15284 4.43855 6.51661 0.011695 -0.001454 0.007839
1.40306 4.40298 1.68857 0.011105 0.001473 -0.005472
2.02233 15.03620 1.14363 -0.019079 0.016192 0.019043
0.38511 15.70313 7.81497 -0.001831 -0.023192 0.124115
7.15221 4.40607 1.09570 0.010424 0.000212 0.006248
1.40948 4.45125 7.09122 0.011113 0.003667 -0.004776
7.19619 15.73416 5.62379 -0.126209 0.035080 -0.069468
3.93604 15.03704 1.65272 -0.020876 0.019699 -0.013973
3.32275 4.42907 6.51266 0.012439 0.006414 0.007013
5.23727 4.41182 1.68743 0.010949 -0.000529 -0.007435
5.83836 15.04553 1.13885 -0.025476 0.011647 0.014541
3.32000 4.40785 1.09743 0.011301 -0.000276 0.007374
5.23916 4.44372 7.09244 0.013209 -0.001905 -0.006768
3.30316 19.10601 7.11862 0.000709 -0.585985 -0.120184
3.61277 17.39619 6.70165 0.705136 0.107209 -0.652496
6.09441 17.21084 7.76572 -0.019743 -0.083768 0.067032
2.40599 17.23422 4.19347 0.222699 0.035788 0.025519
4.11916 17.29619 9.38686 -0.146403 0.030466 -0.134452
0.97505 16.95363 6.21268 0.048708 -0.091404 0.010549
3.29030 20.04356 7.22458 -0.066955 0.739248 0.135260
4.63852 17.73229 5.63388 -0.465632 -0.177768 0.506192
-----------------------------------------------------------------------------------
total drift: 0.035017 0.032272 0.035290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6239373157 eV
energy without entropy= -445.6271304553 energy(sigma->0) = -445.62500170
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.926 0.057 1.706
2 0.722 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.924 0.155 1.783
6 0.707 0.932 0.150 1.790
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.916 0.147 1.770
11 0.629 0.949 0.483 2.061
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.920 0.060 1.703
16 0.709 0.926 0.149 1.783
17 0.706 0.925 0.158 1.789
18 0.723 0.928 0.057 1.708
19 0.706 0.917 0.148 1.771
20 0.724 0.919 0.055 1.698
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.712
24 0.723 0.926 0.057 1.706
25 0.722 0.933 0.062 1.718
26 0.709 0.913 0.148 1.770
27 0.708 0.929 0.151 1.788
28 0.723 0.950 0.061 1.735
29 0.706 0.914 0.147 1.768
30 0.723 0.944 0.060 1.727
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.708 0.939 0.151 1.798
37 0.706 0.907 0.148 1.762
38 0.722 0.929 0.058 1.709
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.626 0.951 0.486 2.063
43 1.239 2.965 0.006 4.210
44 1.247 2.932 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 2.935 0.009 4.191
48 1.249 2.932 0.010 4.191
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.936 0.010 4.192
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.236 2.971 0.005 4.212
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 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.008 0.001 0.152
74 1.007 2.018 0.016 3.040
75 1.474 3.751 0.006 5.231
76 1.476 3.748 0.006 5.230
77 1.476 3.746 0.006 5.228
78 1.473 3.754 0.005 5.233
79 1.471 3.755 0.008 5.234
80 1.496 3.620 0.008 5.123
--------------------------------------------------
tot 61.82 110.43 4.98 177.23
total amount of memory used by VASP MPI-rank0 810246. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9231. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 715.923
User time (sec): 714.211
System time (sec): 1.712
Elapsed time (sec): 716.014
Maximum memory used (kb): 1575836.
Average memory used (kb): N/A
Minor page faults: 166884
Major page faults: 0
Voluntary context switches: 7803