iterations/neb0_image06_iter41_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 17:25:25
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 0.064- 3 2.37 24 2.37 13 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.34 25 2.34 12 2.36 18 2.38
3 0.099 0.307 0.192- 1 2.37 22 2.37 4 2.37 10 2.39
4 0.099 0.384 0.319- 2 2.34 23 2.34 9 2.35 3 2.37
5 0.856 0.540 0.436- 51 1.69 27 2.35 6 2.35 18 2.38
6 0.103 0.538 0.308- 44 1.69 26 2.33 5 2.35 9 2.36
7 0.850 0.459 0.066- 9 2.35 13 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- 28 2.34 7 2.35 4 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.39
11 0.315 0.655 0.520- 76 1.60 78 1.62 43 1.62 74 1.80
12 0.849 0.308 0.566- 34 2.36 2 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 35 2.34 15 2.35 7 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40
15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.41
16 0.850 0.538 0.948- 55 1.70 37 2.34 17 2.35 7 2.37
17 0.104 0.542 0.827- 48 1.73 36 2.32 16 2.35 20 2.41
18 0.851 0.464 0.564- 40 2.36 20 2.36 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.41 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 0.064- 24 2.37 3 2.37 33 2.37 39 2.39
23 0.349 0.386 0.443- 4 2.34 25 2.35 32 2.37 38 2.39
24 0.599 0.308 0.192- 22 2.37 1 2.37 25 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.34 23 2.35 30 2.35 24 2.37
26 0.355 0.538 0.429- 43 1.71 27 2.33 6 2.33 38 2.36
27 0.608 0.539 0.309- 52 1.69 26 2.33 5 2.35 30 2.37
28 0.351 0.459 0.069- 9 2.34 30 2.35 36 2.35 33 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.459 0.193- 28 2.35 7 2.35 25 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- 34 2.36 14 2.36 23 2.37 29 2.40
33 0.350 0.384 0.939- 35 2.34 15 2.35 28 2.35 22 2.37
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.40
35 0.599 0.386 0.814- 13 2.34 33 2.34 34 2.37 40 2.39
36 0.349 0.536 0.952- 47 1.69 17 2.32 37 2.34 28 2.35
37 0.597 0.539 0.826- 56 1.68 36 2.34 16 2.34 40 2.39
38 0.350 0.465 0.565- 40 2.35 20 2.36 26 2.36 23 2.39
39 0.346 0.229 0.942- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.690- 38 2.35 18 2.36 37 2.39 35 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.40
42 0.603 0.658 0.739- 77 1.59 75 1.61 56 1.61 74 1.84
43 0.360 0.593 0.518- 11 1.62 26 1.71
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.01 10 1.69
47 0.365 0.589 0.046- 62 1.01 36 1.69
48 0.144 0.604 0.767- 63 0.94 17 1.73
49 0.334 0.177 0.041- 71 1.01 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.857 0.593 0.533- 66 0.97 5 1.69
52 0.614 0.592 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.01 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.70
56 0.594 0.595 0.743- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.01 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.01
62 0.264 0.594 0.105- 47 1.01
63 0.052 0.619 0.722- 48 0.94
64 0.933 0.174 0.101- 57 1.01
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.621 0.519- 51 0.97
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.01
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.01
72 0.684 0.175 0.654- 58 1.01
73 0.430 0.754 0.658- 79 0.99
74 0.477 0.689 0.613- 80 1.33 11 1.80 42 1.84
75 0.797 0.680 0.716- 42 1.61
76 0.310 0.680 0.384- 11 1.60
77 0.539 0.683 0.867- 42 1.59
78 0.124 0.670 0.574- 11 1.62
79 0.430 0.793 0.667- 73 0.99
80 0.599 0.698 0.528- 74 1.33
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)
0.849121210 0.307628690 0.063716190
0.849920430 0.385148020 0.443570030
0.099064150 0.307435840 0.191905010
0.099091650 0.383581470 0.318575210
0.856112940 0.540430460 0.436493110
0.103266800 0.537714060 0.307787470
0.850104070 0.458922110 0.066333860
0.845334670 0.229710600 0.441840370
0.100044680 0.458705610 0.191613510
0.095170890 0.228962490 0.314184620
0.314800070 0.655469540 0.520134240
0.849392720 0.307975800 0.565779630
0.849413300 0.384145480 0.937983910
0.099362030 0.308934250 0.693158690
0.100085520 0.387419890 0.813956280
0.849720520 0.537690790 0.947723540
0.103632020 0.542067930 0.826539150
0.850980090 0.463826810 0.564014040
0.845314650 0.228961070 0.942286820
0.099690100 0.466665440 0.691547920
0.095535870 0.229950790 0.815347800
0.349162590 0.307656530 0.063781230
0.348948560 0.385729150 0.443135660
0.599110310 0.307683930 0.191918370
0.599906430 0.383777420 0.319207730
0.355251950 0.537588720 0.428757540
0.607733200 0.538738300 0.309073890
0.351413350 0.458541680 0.068910700
0.345250810 0.229578890 0.441599150
0.601660730 0.459409900 0.193477500
0.595375520 0.229290520 0.314269640
0.348940400 0.308114270 0.565375210
0.350126910 0.384378080 0.938794460
0.599070370 0.308372120 0.692628740
0.599441020 0.386283290 0.813791370
0.348933970 0.536358930 0.951521290
0.596734300 0.538672430 0.826044010
0.349682150 0.464593010 0.564507710
0.345541780 0.228930530 0.942422850
0.600475140 0.464467590 0.689922560
0.595332950 0.229646280 0.815085030
0.602906710 0.658453760 0.739233150
0.360124090 0.593048630 0.518405060
0.111326520 0.590188960 0.211709330
0.334552300 0.178043920 0.540588970
0.084181510 0.177099870 0.216159050
0.364622620 0.589163150 0.046281510
0.144113670 0.604167410 0.767340720
0.334316650 0.177244640 0.040897040
0.084523470 0.179144620 0.714379100
0.857418670 0.592616070 0.533453900
0.613529180 0.591564780 0.213709040
0.834282510 0.178230560 0.540907780
0.584547630 0.177509670 0.216068420
0.861092190 0.590330970 0.044138840
0.593902720 0.594815690 0.743154220
0.834457860 0.177278260 0.040731790
0.584430870 0.178637630 0.714702530
0.012097120 0.593094320 0.150245060
0.933488400 0.175259100 0.601355810
0.183163820 0.173847330 0.155757590
0.264059970 0.593596400 0.105274280
0.052354700 0.619003340 0.721581460
0.933391020 0.173966570 0.101146290
0.184002630 0.175742000 0.654270210
0.939582710 0.620952650 0.518845770
0.513514500 0.593588100 0.152576850
0.433696860 0.174861060 0.601001320
0.683495070 0.174201740 0.155674990
0.761930470 0.594036280 0.104964770
0.433287020 0.174044100 0.101298940
0.683753510 0.175455710 0.654388390
0.430068970 0.753635690 0.657697100
0.476935600 0.688691080 0.612677400
0.797175210 0.680186500 0.716095420
0.310151090 0.679866650 0.383708130
0.539328520 0.682816070 0.867098390
0.124228580 0.670180810 0.573943280
0.430061080 0.792558480 0.666546330
0.598695860 0.698153020 0.527527020
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)
0.84912121 0.30762869 0.06371619
0.84992043 0.38514802 0.44357003
0.09906415 0.30743584 0.19190501
0.09909165 0.38358147 0.31857521
0.85611294 0.54043046 0.43649311
0.10326680 0.53771406 0.30778747
0.85010407 0.45892211 0.06633386
0.84533467 0.22971060 0.44184037
0.10004468 0.45870561 0.19161351
0.09517089 0.22896249 0.31418462
0.31480007 0.65546954 0.52013424
0.84939272 0.30797580 0.56577963
0.84941330 0.38414548 0.93798391
0.09936203 0.30893425 0.69315869
0.10008552 0.38741989 0.81395628
0.84972052 0.53769079 0.94772354
0.10363202 0.54206793 0.82653915
0.85098009 0.46382681 0.56401404
0.84531465 0.22896107 0.94228682
0.09969010 0.46666544 0.69154792
0.09553587 0.22995079 0.81534780
0.34916259 0.30765653 0.06378123
0.34894856 0.38572915 0.44313566
0.59911031 0.30768393 0.19191837
0.59990643 0.38377742 0.31920773
0.35525195 0.53758872 0.42875754
0.60773320 0.53873830 0.30907389
0.35141335 0.45854168 0.06891070
0.34525081 0.22957889 0.44159915
0.60166073 0.45940990 0.19347750
0.59537552 0.22929052 0.31426964
0.34894040 0.30811427 0.56537521
0.35012691 0.38437808 0.93879446
0.59907037 0.30837212 0.69262874
0.59944102 0.38628329 0.81379137
0.34893397 0.53635893 0.95152129
0.59673430 0.53867243 0.82604401
0.34968215 0.46459301 0.56450771
0.34554178 0.22893053 0.94242285
0.60047514 0.46446759 0.68992256
0.59533295 0.22964628 0.81508503
0.60290671 0.65845376 0.73923315
0.36012409 0.59304863 0.51840506
0.11132652 0.59018896 0.21170933
0.33455230 0.17804392 0.54058897
0.08418151 0.17709987 0.21615905
0.36462262 0.58916315 0.04628151
0.14411367 0.60416741 0.76734072
0.33431665 0.17724464 0.04089704
0.08452347 0.17914462 0.71437910
0.85741867 0.59261607 0.53345390
0.61352918 0.59156478 0.21370904
0.83428251 0.17823056 0.54090778
0.58454763 0.17750967 0.21606842
0.86109219 0.59033097 0.04413884
0.59390272 0.59481569 0.74315422
0.83445786 0.17727826 0.04073179
0.58443087 0.17863763 0.71470253
0.01209712 0.59309432 0.15024506
0.93348840 0.17525910 0.60135581
0.18316382 0.17384733 0.15575759
0.26405997 0.59359640 0.10527428
0.05235470 0.61900334 0.72158146
0.93339102 0.17396657 0.10114629
0.18400263 0.17574200 0.65427021
0.93958271 0.62095265 0.51884577
0.51351450 0.59358810 0.15257685
0.43369686 0.17486106 0.60100132
0.68349507 0.17420174 0.15567499
0.76193047 0.59403628 0.10496477
0.43328702 0.17404410 0.10129894
0.68375351 0.17545571 0.65438839
0.43006897 0.75363569 0.65769710
0.47693560 0.68869108 0.61267740
0.79717521 0.68018650 0.71609542
0.31015109 0.67986665 0.38370813
0.53932852 0.68281607 0.86709839
0.12422858 0.67018081 0.57394328
0.43006108 0.79255848 0.66654633
0.59869586 0.69815302 0.52752702
position of ions in cartesian coordinates (Angst):
6.50690074 7.79106573 0.69050892
6.51302525 9.75433578 4.80708374
0.75913849 7.78618157 2.07972449
0.75934922 9.71466103 3.45248238
6.56047907 13.68704992 4.73038932
0.79134382 13.61825383 3.33557284
6.51443250 11.62275314 0.71887729
6.47788411 5.81769660 4.78833897
0.76665239 11.61727002 2.07656543
0.72930405 5.79874981 3.40490041
2.41234442 16.60055266 5.63682999
6.50898135 7.79985671 6.13150095
6.50913906 9.72894526 10.16517551
0.76142117 7.82413060 7.51194094
0.76696535 9.81187362 8.82105583
6.51149332 13.61766449 10.27072641
0.79414253 13.72852081 8.95741967
6.52114553 11.74697056 6.11236680
6.47773069 5.79871385 10.21180726
0.76393521 11.81886227 7.49448461
0.73210093 5.82377970 8.83613610
2.67566784 7.79177081 0.69121377
2.67402771 9.76905360 4.80237636
4.59104222 7.79246475 2.07986927
4.59714296 9.71962369 3.45933716
2.72233122 13.61507944 4.64655694
4.65712028 13.64419393 3.34951411
2.69291564 11.61311830 0.74680317
2.64569148 5.81436088 4.78572480
4.61058634 11.63510701 2.09676597
4.56242215 5.80705757 3.40582180
2.67396518 7.80336362 6.12711815
2.68305752 9.73483613 10.17395965
4.59073615 7.80989399 7.50619774
4.59357648 9.78308786 8.81926866
2.67391591 13.58393353 10.31188362
4.57283461 13.64252570 8.95205371
2.67964928 11.76637549 6.11771683
2.64792121 5.79794039 10.21328146
4.60150105 11.76319908 7.47687016
4.56209593 5.81606762 8.83328839
4.62013441 16.67613162 8.01126185
2.75966691 15.01966821 5.61809042
0.85310626 14.94724364 2.29434905
2.56370773 4.50917593 5.85850322
0.64509133 4.48526673 2.34257183
2.79413960 14.92126377 0.50156476
1.10435746 15.30126466 8.31587089
2.56190192 4.48893320 0.44321186
0.64771180 4.53705248 7.74191205
6.57048501 15.00871311 5.78117861
4.70153546 14.98208793 2.31602043
6.39319030 4.51390281 5.86195825
4.47944694 4.49564540 2.34158965
6.59863556 14.95084021 0.47834409
4.55113593 15.06442113 8.05375550
6.39453403 4.48978467 0.44142100
4.47855220 4.52421234 7.74541714
0.09270144 15.02082537 1.62824478
7.15341496 4.43864702 6.51704927
1.40360267 4.40289225 1.68798550
2.02351796 15.03354115 1.14088474
0.40119930 15.67700239 7.81996589
7.15266873 4.40591215 1.09614864
1.41003055 4.45087704 7.09049638
7.20011627 15.72637100 5.62286651
3.93511296 15.03333094 1.65351499
3.32346241 4.42856618 6.51320757
5.23769107 4.41186811 1.68709034
5.83874938 15.04468163 1.13753050
3.32032176 4.40787569 1.09780295
5.23967152 4.44362640 7.09177712
3.29566152 19.08672821 7.12763447
3.65480520 17.44192803 6.63974428
6.10883335 17.22653934 7.76051225
2.37671882 17.21843875 4.15834477
4.13292838 17.29313635 9.39697070
0.95197603 16.97313323 6.21997255
3.29560106 20.07249458 7.22353588
4.58786624 17.68156302 5.71694747
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2362
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099725E+04 (-0.1160295E+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 = 23405.69388730
-Hartree energ DENC = -37584.86698630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48303210
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03007545
eigenvalues EBANDS = -531.64269781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.72451273 eV
energy without entropy = 2099.75458818 energy(sigma->0) = 2099.73453788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237543E+04 (-0.2149376E+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 = 23405.69388730
-Hartree energ DENC = -37584.86698630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48303210
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00651016
eigenvalues EBANDS = -2769.22273743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.81894128 eV
energy without entropy = -137.82545144 energy(sigma->0) = -137.82111133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3240269E+03 (-0.3208041E+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 = 23405.69388730
-Hartree energ DENC = -37584.86698630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48303210
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00365488
eigenvalues EBANDS = -3093.24673547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.84579460 eV
energy without entropy = -461.84944948 energy(sigma->0) = -461.84701289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1247688E+02 (-0.1243045E+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 = 23405.69388730
-Hartree energ DENC = -37584.86698630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48303210
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357158
eigenvalues EBANDS = -3105.72353255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.32267498 eV
energy without entropy = -474.32624656 energy(sigma->0) = -474.32386551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4618517E+00 (-0.4615586E+00)
number of electron 326.0000187 magnetization
augmentation part 11.8509831 magnetization
Broyden mixing:
rms(total) = 0.41809E+01 rms(broyden)= 0.41768E+01
rms(prec ) = 0.43370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -37584.86698630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48303210
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357423
eigenvalues EBANDS = -3106.18538687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.78452665 eV
energy without entropy = -474.78810088 energy(sigma->0) = -474.78571806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2934861E+02 (-0.1264716E+02)
number of electron 326.0000181 magnetization
augmentation part 9.4829825 magnetization
Broyden mixing:
rms(total) = 0.24745E+01 rms(broyden)= 0.24735E+01
rms(prec ) = 0.25011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -37975.68665671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40469580
PAW double counting = 19813.03793502 -19143.60647479
entropy T*S EENTRO = 0.00425696
eigenvalues EBANDS = -2705.16543842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43592064 eV
energy without entropy = -445.44017760 energy(sigma->0) = -445.43733963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2070960E+00 (-0.1629276E+01)
number of electron 326.0000182 magnetization
augmentation part 8.9211537 magnetization
Broyden mixing:
rms(total) = 0.10510E+01 rms(broyden)= 0.10508E+01
rms(prec ) = 0.10762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898 1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38040.43445807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.10493228
PAW double counting = 27992.26563945 -27322.82168198
entropy T*S EENTRO = 0.00346408
eigenvalues EBANDS = -2646.33667388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64301662 eV
energy without entropy = -445.64648070 energy(sigma->0) = -445.64417131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.5074243E+00 (-0.1873974E+00)
number of electron 326.0000183 magnetization
augmentation part 9.1573130 magnetization
Broyden mixing:
rms(total) = 0.45194E+00 rms(broyden)= 0.45189E+00
rms(prec ) = 0.46571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
1.0346 1.0346 2.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38053.00983483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95235738
PAW double counting = 31235.52114146 -30565.81646705
entropy T*S EENTRO = 0.00327295
eigenvalues EBANDS = -2635.36182373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13559231 eV
energy without entropy = -445.13886526 energy(sigma->0) = -445.13668329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5634298E-01 (-0.5334983E-01)
number of electron 326.0000182 magnetization
augmentation part 9.2040859 magnetization
Broyden mixing:
rms(total) = 0.85328E-01 rms(broyden)= 0.85304E-01
rms(prec ) = 0.90736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
2.5113 1.0857 1.0857 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38100.04735592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21379568
PAW double counting = 34295.45900907 -33626.00045939
entropy T*S EENTRO = 0.00330713
eigenvalues EBANDS = -2592.28330740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07924933 eV
energy without entropy = -445.08255646 energy(sigma->0) = -445.08035171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9445493E-02 (-0.1332974E-01)
number of electron 326.0000182 magnetization
augmentation part 9.1598346 magnetization
Broyden mixing:
rms(total) = 0.51856E-01 rms(broyden)= 0.51806E-01
rms(prec ) = 0.55684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
2.4084 1.6204 1.0082 1.0659 1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38109.93632353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93123241
PAW double counting = 34679.84770682 -34010.31922493
entropy T*S EENTRO = 0.00329542
eigenvalues EBANDS = -2583.19114253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08869483 eV
energy without entropy = -445.09199024 energy(sigma->0) = -445.08979330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3454465E-02 (-0.2157996E-02)
number of electron 326.0000182 magnetization
augmentation part 9.1772513 magnetization
Broyden mixing:
rms(total) = 0.19477E-01 rms(broyden)= 0.19462E-01
rms(prec ) = 0.23592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
2.5519 1.8428 1.1271 1.0010 1.0447 1.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38108.08886274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77366777
PAW double counting = 34516.92955846 -33847.28513779
entropy T*S EENTRO = 0.00327821
eigenvalues EBANDS = -2585.00041472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09214929 eV
energy without entropy = -445.09542750 energy(sigma->0) = -445.09324203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2725134E-02 (-0.6470107E-03)
number of electron 326.0000182 magnetization
augmentation part 9.1789803 magnetization
Broyden mixing:
rms(total) = 0.11611E-01 rms(broyden)= 0.11606E-01
rms(prec ) = 0.15243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.7513 2.3673 0.9313 1.0755 1.0755 1.0313 1.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38110.57106986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94900737
PAW double counting = 34523.23884998 -33853.59663549
entropy T*S EENTRO = 0.00327598
eigenvalues EBANDS = -2582.69406390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09487443 eV
energy without entropy = -445.09815040 energy(sigma->0) = -445.09596642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2253279E-02 (-0.2355004E-03)
number of electron 326.0000182 magnetization
augmentation part 9.1746888 magnetization
Broyden mixing:
rms(total) = 0.60518E-02 rms(broyden)= 0.60472E-02
rms(prec ) = 0.91637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
2.6817 2.2768 1.1231 1.0042 1.0960 1.0960 1.0207 1.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38111.87014031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03221491
PAW double counting = 34508.42863083 -33838.77017245
entropy T*S EENTRO = 0.00327090
eigenvalues EBANDS = -2581.49669309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09712771 eV
energy without entropy = -445.10039861 energy(sigma->0) = -445.09821801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1306122E-02 (-0.5800136E-04)
number of electron 326.0000182 magnetization
augmentation part 9.1762544 magnetization
Broyden mixing:
rms(total) = 0.46470E-02 rms(broyden)= 0.46448E-02
rms(prec ) = 0.74651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
2.8290 2.0143 2.0143 0.9944 0.9944 1.1101 1.1101 0.9918 0.7333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38111.77467774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03407597
PAW double counting = 34499.64432914 -33829.98956427
entropy T*S EENTRO = 0.00327060
eigenvalues EBANDS = -2581.59162901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09843383 eV
energy without entropy = -445.10170442 energy(sigma->0) = -445.09952403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2375040E-02 (-0.4662161E-04)
number of electron 326.0000182 magnetization
augmentation part 9.1755457 magnetization
Broyden mixing:
rms(total) = 0.29274E-02 rms(broyden)= 0.29255E-02
rms(prec ) = 0.48867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
3.5161 2.5011 2.2433 1.0098 1.0098 1.0546 1.0546 1.1163 0.9265 0.7448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38112.10363748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07191902
PAW double counting = 34493.67473386 -33824.03063618
entropy T*S EENTRO = 0.00326998
eigenvalues EBANDS = -2581.29221956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10080887 eV
energy without entropy = -445.10407885 energy(sigma->0) = -445.10189886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2266994E-02 (-0.4880666E-04)
number of electron 326.0000182 magnetization
augmentation part 9.1762473 magnetization
Broyden mixing:
rms(total) = 0.24245E-02 rms(broyden)= 0.24229E-02
rms(prec ) = 0.32107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
3.8875 2.5685 2.3434 1.0162 1.0162 1.0571 1.0571 1.1982 1.0593 1.0593
0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38111.82624762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07056239
PAW double counting = 34479.99628690 -33810.35183422
entropy T*S EENTRO = 0.00326829
eigenvalues EBANDS = -2581.57087311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10307586 eV
energy without entropy = -445.10634415 energy(sigma->0) = -445.10416529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1103298E-02 (-0.3008063E-04)
number of electron 326.0000182 magnetization
augmentation part 9.1781646 magnetization
Broyden mixing:
rms(total) = 0.19804E-02 rms(broyden)= 0.19788E-02
rms(prec ) = 0.23572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
4.7600 2.6534 2.1042 1.5521 1.0054 1.0054 0.9938 0.9938 1.2530 1.2530
0.9992 0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38111.36676144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06077891
PAW double counting = 34486.04460379 -33816.39658416
entropy T*S EENTRO = 0.00326843
eigenvalues EBANDS = -2582.02524619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10417916 eV
energy without entropy = -445.10744759 energy(sigma->0) = -445.10526864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4840289E-03 (-0.8604951E-05)
number of electron 326.0000182 magnetization
augmentation part 9.1772413 magnetization
Broyden mixing:
rms(total) = 0.11172E-02 rms(broyden)= 0.11157E-02
rms(prec ) = 0.13558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
5.8599 2.8635 2.3885 2.0924 1.0609 1.0609 1.0064 1.0064 1.1081 1.1081
0.9600 0.9600 0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38111.18149939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06456740
PAW double counting = 34493.88375497 -33824.23728494
entropy T*S EENTRO = 0.00326841
eigenvalues EBANDS = -2582.21323115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10466319 eV
energy without entropy = -445.10793160 energy(sigma->0) = -445.10575266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2373636E-03 (-0.3820676E-05)
number of electron 326.0000182 magnetization
augmentation part 9.1772585 magnetization
Broyden mixing:
rms(total) = 0.67305E-03 rms(broyden)= 0.67263E-03
rms(prec ) = 0.81396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
6.6293 3.0450 2.3210 2.3210 1.1302 1.1302 0.9896 0.9896 1.0378 1.0378
1.0598 1.0157 1.0157 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38110.87520540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05830703
PAW double counting = 34497.41986435 -33827.77281311
entropy T*S EENTRO = 0.00326866
eigenvalues EBANDS = -2582.51408359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10490055 eV
energy without entropy = -445.10816921 energy(sigma->0) = -445.10599010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.9582145E-04 (-0.2280507E-05)
number of electron 326.0000182 magnetization
augmentation part 9.1769630 magnetization
Broyden mixing:
rms(total) = 0.67256E-03 rms(broyden)= 0.67209E-03
rms(prec ) = 0.74724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
6.8349 3.0901 2.3695 2.3695 0.9961 0.9961 1.2101 1.2101 1.0221 1.0221
1.0169 1.0169 0.9993 0.8144 0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38110.74178084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05849961
PAW double counting = 34497.58729103 -33827.94075910
entropy T*S EENTRO = 0.00326884
eigenvalues EBANDS = -2582.64727741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10499637 eV
energy without entropy = -445.10826521 energy(sigma->0) = -445.10608599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4293467E-04 (-0.6775716E-06)
number of electron 326.0000182 magnetization
augmentation part 9.1768197 magnetization
Broyden mixing:
rms(total) = 0.53122E-03 rms(broyden)= 0.53110E-03
rms(prec ) = 0.58641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
7.2101 3.1172 2.3408 2.3408 1.3970 1.3970 1.1301 1.1301 0.9735 0.9735
1.0331 1.0331 1.0898 0.8992 0.8992 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38110.64765917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05761541
PAW double counting = 34497.13253087 -33827.48517735
entropy T*S EENTRO = 0.00326881
eigenvalues EBANDS = -2582.74137939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10503931 eV
energy without entropy = -445.10830812 energy(sigma->0) = -445.10612891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3330000E-04 (-0.6304733E-06)
number of electron 326.0000182 magnetization
augmentation part 9.1768117 magnetization
Broyden mixing:
rms(total) = 0.40536E-03 rms(broyden)= 0.40514E-03
rms(prec ) = 0.44618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
7.4416 3.3034 2.4484 2.2614 2.2614 1.0527 1.0527 1.0557 1.0557 1.0594
1.0594 1.1114 1.1114 0.9779 0.9779 0.9269 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38110.56108245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05718962
PAW double counting = 34496.08609212 -33826.43824177
entropy T*S EENTRO = 0.00326874
eigenvalues EBANDS = -2582.82806038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10507261 eV
energy without entropy = -445.10834135 energy(sigma->0) = -445.10616219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2667569E-04 (-0.4018203E-06)
number of electron 326.0000182 magnetization
augmentation part 9.1768012 magnetization
Broyden mixing:
rms(total) = 0.37078E-03 rms(broyden)= 0.37067E-03
rms(prec ) = 0.39786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7583
7.6969 3.5820 2.6708 2.3099 2.3099 1.0966 1.0966 1.0161 1.0161 0.9953
0.9953 1.1469 1.1469 1.0275 0.9944 0.9944 0.7765 0.7765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38110.47459298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05658986
PAW double counting = 34494.60947391 -33824.96177402
entropy T*S EENTRO = 0.00326869
eigenvalues EBANDS = -2582.91382624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10509928 eV
energy without entropy = -445.10836797 energy(sigma->0) = -445.10618885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1061145E-04 (-0.2310549E-06)
number of electron 326.0000182 magnetization
augmentation part 9.1768218 magnetization
Broyden mixing:
rms(total) = 0.25322E-03 rms(broyden)= 0.25312E-03
rms(prec ) = 0.27190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
7.8040 3.7007 2.6961 2.3278 2.3278 1.0869 1.0869 1.1901 1.1901 1.0019
1.0019 0.9065 0.9065 0.9784 0.9784 0.9827 0.9199 0.8704 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38110.42803943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05616626
PAW double counting = 34494.06522679 -33824.41763468
entropy T*S EENTRO = 0.00326867
eigenvalues EBANDS = -2582.95985902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10510989 eV
energy without entropy = -445.10837857 energy(sigma->0) = -445.10619945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.4017580E-05 (-0.1083551E-06)
number of electron 326.0000182 magnetization
augmentation part 9.1768218 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23405.69388730
-Hartree energ DENC = -38110.40751567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05591764
PAW double counting = 34493.96943585 -33824.32174121
entropy T*S EENTRO = 0.00326867
eigenvalues EBANDS = -2582.98024070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10511391 eV
energy without entropy = -445.10838258 energy(sigma->0) = -445.10620347
--------------------------------------------------------------------------------------------------------
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 -89.3543 2 -89.3955 3 -89.3505 4 -89.3664 5 -89.7175
6 -89.6722 7 -89.2680 8 -89.7008 9 -89.2676 10 -89.6959
11 -91.5595 12 -89.3123 13 -89.3720 14 -89.3318 15 -89.4488
16 -89.6450 17 -89.6772 18 -89.4026 19 -89.6904 20 -89.4531
21 -89.7037 22 -89.3480 23 -89.4152 24 -89.3552 25 -89.3747
26 -89.8663 27 -89.6511 28 -89.2295 29 -89.7047 30 -89.2685
31 -89.6944 32 -89.3187 33 -89.3750 34 -89.3201 35 -89.4218
36 -89.5563 37 -89.8438 38 -89.4425 39 -89.6897 40 -89.4456
41 -89.6981 42 -91.3600 43 -76.9375 44 -76.5237 45 -76.4979
46 -76.5011 47 -76.4542 48 -76.3208 49 -76.5013 50 -76.5045
51 -76.5036 52 -76.4958 53 -76.4916 54 -76.5003 55 -76.5001
56 -76.8713 57 -76.5021 58 -76.4923 59 -39.6967 60 -39.7966
61 -39.8283 62 -39.7141 63 -40.8050 64 -39.8289 65 -39.8009
66 -40.6904 67 -39.6438 68 -39.8034 69 -39.8286 70 -39.7096
71 -39.8300 72 -39.7926 73 -38.6748 74 -71.0400 75 -81.3669
76 -81.4059 77 -81.2158 78 -81.9411 79 -78.7579 80 -82.2706
E-fermi : -0.1723 XC(G=0): -5.5286 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7881 2.00000
2 -26.1850 2.00000
3 -25.7026 2.00000
4 -25.4455 2.00000
5 -25.2014 2.00000
6 -22.9611 2.00000
7 -21.2803 2.00000
8 -21.2248 2.00000
9 -21.1818 2.00000
10 -20.9627 2.00000
11 -20.8561 2.00000
12 -20.8025 2.00000
13 -20.7071 2.00000
14 -20.6966 2.00000
15 -20.6952 2.00000
16 -20.6907 2.00000
17 -20.6897 2.00000
18 -20.6869 2.00000
19 -20.6673 2.00000
20 -20.2570 2.00000
21 -20.1949 2.00000
22 -20.1465 2.00000
23 -15.9148 2.00000
24 -11.9350 2.00000
25 -11.3234 2.00000
26 -11.0870 2.00000
27 -10.8687 2.00000
28 -10.7993 2.00000
29 -10.6694 2.00000
30 -10.4257 2.00000
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163 -1.3114 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
19.135 26.701 0.002 0.001 0.000 0.003 0.002 0.000
26.701 37.264 0.002 0.001 0.000 0.004 0.002 0.000
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0.001 0.001 -0.000 4.287 -0.000 -0.001 7.994 -0.000
0.000 0.000 -0.000 -0.000 4.287 -0.000 -0.000 7.994
0.003 0.004 7.994 -0.001 -0.000 14.916 -0.001 -0.000
0.002 0.002 -0.001 7.994 -0.000 -0.001 14.916 -0.000
0.000 0.000 -0.000 -0.000 7.994 -0.000 -0.000 14.915
total augmentation occupancy for first ion, spin component: 1
5.548 -2.072 -0.009 0.051 -0.005 0.007 -0.016 0.002
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0.002 -0.001 -0.002 -0.002 -0.651 0.001 0.000 0.154
------------------------ 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 29658.18364-35096.66354 28844.10819 81.61942 -21.77575 -57.01451
Hartree 34012.31731-28737.06164 32835.03720 17.34357 13.38311 19.52914
E(xc) -1328.75486 -1329.66628 -1327.33328 0.32140 -0.06093 -0.26522
Local -67921.91507 59556.37898-65901.61883 -93.05866 -1.87405 16.16587
n-local 906.87915 900.76501 904.74330 -0.24808 -1.53364 -0.37297
augment -25.68114 -18.98130 -23.65141 -0.60928 0.78000 2.87576
Kinetic 4559.61251 4555.05978 4505.10326 -5.36091 9.15073 14.56307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1981946 -25.6123380 -19.0549202 0.0074542 -1.9305421 -4.5188547
in kB 3.9597621 -19.5103827 -14.5152225 0.0056783 -1.4706043 -3.4422700
external PRESSURE = -10.0219477 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)
-----------------------------------------------------------------------------------
6.50690 7.79107 0.69051 0.004559 0.011856 -0.106874
6.51303 9.75434 4.80708 -0.014606 0.020702 0.144556
0.75914 7.78618 2.07972 0.007498 0.021597 0.115926
0.75935 9.71466 3.45248 0.005047 0.006210 -0.118878
6.56048 13.68705 4.73039 0.019667 0.125923 0.227840
0.79134 13.61825 3.33557 -0.121698 -0.072082 -0.162619
6.51443 11.62275 0.71888 -0.001557 -0.005573 -0.167581
6.47788 5.81770 4.78834 0.002310 -0.003034 0.069377
0.76665 11.61727 2.07657 -0.048083 -0.022252 0.136858
0.72930 5.79875 3.40490 0.002220 0.001735 -0.059945
2.41234 16.60055 5.63683 0.256207 0.181260 0.261940
6.50898 7.79986 6.13150 0.008595 0.013767 -0.110076
6.50914 9.72895 10.16518 0.034316 0.033346 0.144421
0.76142 7.82413 7.51194 0.007069 0.039170 0.130065
0.76697 9.81187 8.82106 0.000524 0.005777 -0.194577
6.51149 13.61766 10.27073 0.095115 0.130122 0.175264
0.79414 13.72852 8.95742 0.197911 0.858553 -0.401666
6.52115 11.74697 6.11237 0.004446 -0.039164 -0.172744
6.47773 5.79871 10.21181 0.004626 -0.003882 0.064477
0.76394 11.81886 7.49448 0.017586 -0.071382 0.159389
0.73210 5.82378 8.83614 0.002126 0.018541 -0.082319
2.67567 7.79177 0.69121 -0.004244 -0.000269 -0.114991
2.67403 9.76905 4.80238 0.019996 -0.014187 0.180636
4.59104 7.79246 2.07987 0.001174 0.044709 0.120848
4.59714 9.71962 3.45934 -0.003486 0.028120 -0.126162
2.72233 13.61508 4.64656 -0.018073 0.430033 0.380277
4.65712 13.64419 3.34951 0.098770 0.022504 -0.148101
2.69292 11.61312 0.74680 0.014626 -0.050897 -0.109460
2.64569 5.81436 4.78572 -0.001243 0.017565 0.082828
4.61059 11.63511 2.09677 0.081890 -0.030794 0.065361
4.56242 5.80706 3.40582 -0.004546 -0.010524 -0.057240
2.67397 7.80336 6.12712 -0.001454 0.026104 -0.140312
2.68306 9.73484 10.17396 -0.023933 -0.020582 0.144948
4.59074 7.80989 7.50620 -0.011164 0.011900 0.123006
4.59358 9.78309 8.81927 -0.005757 0.009387 -0.206214
2.67392 13.58393 10.31188 0.159976 -0.000335 0.235309
4.57283 13.64253 8.95205 0.072464 0.044597 -0.212115
2.67965 11.76638 6.11772 -0.026076 -0.269953 -0.125621
2.64792 5.79794 10.21328 -0.004320 -0.001317 0.068420
4.60150 11.76320 7.47687 -0.006417 -0.051569 0.240587
4.56210 5.81607 8.83329 0.001046 0.003304 -0.080846
4.62013 16.67613 8.01126 -0.318901 0.379502 -0.190826
2.75967 15.01967 5.61809 -0.464741 0.233437 -0.318728
0.85311 14.94724 2.29435 -0.041903 -0.032020 0.009430
2.56371 4.50918 5.85850 0.029825 0.043377 0.002444
0.64509 4.48527 2.34257 0.027696 0.035036 -0.003209
2.79414 14.92126 0.50156 0.011700 -0.064848 -0.007728
1.10436 15.30126 8.31587 1.089380 -2.058094 1.324720
2.56190 4.48893 0.44321 0.025832 0.030361 0.003030
0.64771 4.53705 7.74191 0.027939 0.033205 0.002299
6.57049 15.00871 5.78118 -0.229667 -0.534834 -0.109793
4.70154 14.98209 2.31602 -0.050610 -0.136523 0.029563
6.39319 4.51390 5.86196 0.030028 0.027331 0.003407
4.47945 4.49565 2.34159 0.026882 0.023324 -0.005905
6.59864 14.95084 0.47834 -0.042786 -0.094684 -0.056456
4.55114 15.06442 8.05376 0.039923 0.367761 -0.003272
6.39453 4.48978 0.44142 0.022518 0.025065 0.005841
4.47855 4.52421 7.74542 0.030073 0.024774 -0.000276
0.09270 15.02083 1.62824 0.021747 0.017636 0.041250
7.15341 4.43865 6.51705 -0.023372 -0.000602 -0.020387
1.40360 4.40289 1.68799 -0.022506 0.001208 0.021096
2.02352 15.03354 1.14088 -0.022015 0.041528 0.025747
0.40120 15.67700 7.81997 -1.541585 0.936024 -0.987262
7.15267 4.40591 1.09615 -0.019518 0.001141 -0.019188
1.41003 4.45088 7.09050 -0.021504 0.004645 0.022161
7.20012 15.72637 5.62287 0.123145 0.355866 -0.113980
3.93511 15.03333 1.65351 0.032371 0.043527 0.020655
3.32346 4.42857 6.51321 -0.024206 0.008325 -0.022437
5.23769 4.41187 1.68709 -0.019861 -0.000570 0.017251
5.83875 15.04468 1.13753 0.004846 0.021767 -0.002621
3.32032 4.40788 1.09780 -0.018331 -0.000698 -0.016736
5.23967 4.44363 7.09178 -0.022135 -0.000006 0.022798
3.29566 19.08673 7.12763 0.020645 1.082645 0.012742
3.65481 17.44193 6.63974 -3.105701 -1.666955 3.502035
6.10883 17.22654 7.76051 -0.411728 -0.331904 0.137746
2.37672 17.21844 4.15834 0.220794 -0.156256 0.542162
4.13293 17.29314 9.39697 -0.095953 -0.076214 -0.248011
0.95198 16.97313 6.21997 0.280850 -0.228393 -0.182236
3.29560 20.07249 7.22354 -0.062339 -1.064107 -0.040397
4.58787 17.68156 5.71695 3.670058 1.270234 -3.770921
-----------------------------------------------------------------------------------
total drift: 0.028811 0.038159 0.022526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1051139123 eV
energy without entropy= -445.1083825837 energy(sigma->0) = -445.10620347
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.919 0.150 1.774
6 0.707 0.933 0.151 1.791
7 0.724 0.942 0.060 1.725
8 0.706 0.915 0.147 1.768
9 0.723 0.946 0.061 1.730
10 0.706 0.916 0.147 1.769
11 0.629 0.924 0.454 2.007
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.063 1.719
14 0.724 0.924 0.057 1.705
15 0.723 0.919 0.060 1.701
16 0.709 0.925 0.147 1.780
17 0.707 0.907 0.137 1.751
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.148 1.771
20 0.723 0.918 0.056 1.697
21 0.706 0.914 0.147 1.767
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.708
24 0.723 0.927 0.057 1.707
25 0.722 0.933 0.062 1.718
26 0.710 0.914 0.143 1.768
27 0.708 0.930 0.150 1.788
28 0.723 0.951 0.061 1.735
29 0.706 0.914 0.146 1.766
30 0.723 0.944 0.060 1.727
31 0.706 0.916 0.147 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.926 0.061 1.709
36 0.709 0.940 0.151 1.800
37 0.707 0.912 0.152 1.771
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.147 1.770
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.147 1.768
42 0.625 0.923 0.458 2.005
43 1.241 2.949 0.006 4.196
44 1.247 2.931 0.009 4.188
45 1.247 2.930 0.009 4.186
46 1.247 2.930 0.009 4.186
47 1.247 2.934 0.009 4.190
48 1.252 2.928 0.011 4.192
49 1.247 2.930 0.009 4.186
50 1.247 2.931 0.009 4.186
51 1.247 2.935 0.010 4.192
52 1.248 2.928 0.009 4.186
53 1.247 2.930 0.009 4.186
54 1.247 2.930 0.009 4.186
55 1.248 2.930 0.009 4.187
56 1.236 2.966 0.005 4.208
57 1.247 2.930 0.009 4.186
58 1.247 2.930 0.009 4.186
59 0.136 0.006 0.000 0.142
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 0.164 0.007 0.001 0.171
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.144
66 0.153 0.006 0.000 0.159
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 0.138 0.006 0.000 0.144
73 0.130 0.006 0.000 0.137
74 0.990 2.073 0.033 3.096
75 1.475 3.745 0.006 5.225
76 1.476 3.740 0.006 5.222
77 1.476 3.744 0.006 5.226
78 1.474 3.749 0.005 5.228
79 1.472 3.733 0.007 5.212
80 1.487 3.705 0.017 5.209
--------------------------------------------------
tot 61.81 110.41 4.92 177.13
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 708.356
User time (sec): 706.724
System time (sec): 1.632
Elapsed time (sec): 708.392
Maximum memory used (kb): 1563604.
Average memory used (kb): N/A
Minor page faults: 157102
Major page faults: 0
Voluntary context switches: 7608