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 2024.09.16 20:06:09
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 = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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 0.99 0.32 0.75
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.022 0.462 0.076- 3 2.33 12 2.38 22 2.39 18 2.42
2 0.013 0.544 0.433- 43 1.69 23 2.33 4 2.34 11 2.37
3 0.277 0.464 0.193- 1 2.33 10 2.33 4 2.36 20 2.39
4 0.267 0.542 0.312- 44 1.72 2 2.34 3 2.36 21 2.37
5 0.005 0.238 0.432- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.255 0.238 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.005 0.311 0.062- 8 2.34 27 2.34 18 2.37
8 0.255 0.311 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.005 0.388 0.436- 10 2.34 29 2.34 11 2.37 16 2.37
10 0.255 0.388 0.312- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.014 0.466 0.555- 32 2.35 9 2.37 2 2.37 13 2.38
12 0.019 0.541 0.957- 45 1.69 14 2.31 33 2.37 1 2.38
13 0.257 0.470 0.691- 11 2.38 30 2.39 19 2.46 14 2.48
14 0.241 0.552 0.815- 41 1.74 12 2.31 31 2.34 13 2.48
15 0.255 0.238 0.817- 51 1.63 34 2.29 17 2.33
16 0.005 0.311 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.255 0.311 0.686- 15 2.33 16 2.34 19 2.37
18 0.005 0.388 0.936- 19 2.34 38 2.34 7 2.37 1 2.42
19 0.255 0.388 0.812- 18 2.34 37 2.34 17 2.37 13 2.46
20 0.515 0.468 0.051- 48 2.00 3 2.39 37 2.39 22 2.40 31 2.50
21 0.522 0.546 0.436- 42 1.71 23 2.34 4 2.37 30 2.41
22 0.756 0.464 0.191- 23 2.32 29 2.33 1 2.39 20 2.40
23 0.767 0.541 0.307- 46 1.70 22 2.32 2 2.33 21 2.34
24 0.505 0.238 0.432- 6 2.29 25 2.29
25 0.755 0.238 0.317- 52 1.69 24 2.29 5 2.29 27 2.33
26 0.505 0.311 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.755 0.311 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.505 0.388 0.436- 10 2.34 29 2.34 30 2.42
29 0.755 0.388 0.312- 22 2.33 9 2.34 28 2.34 27 2.37
30 0.507 0.467 0.560- 32 2.35 13 2.39 21 2.41 28 2.42
31 0.490 0.555 0.940- 47 1.68 14 2.34 33 2.38 20 2.50
32 0.764 0.466 0.680- 11 2.35 30 2.35 33 2.43 38 2.45
33 0.757 0.532 0.842- 48 1.75 12 2.37 31 2.38 32 2.43
34 0.505 0.238 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.755 0.238 0.817- 54 1.67 34 2.29 36 2.33
36 0.755 0.311 0.686- 35 2.33 16 2.34 38 2.37
37 0.505 0.388 0.936- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.755 0.388 0.812- 18 2.34 37 2.34 36 2.37 32 2.45
39 0.104 0.669 0.789- 41 1.66 55 2.03 57 2.03 59 2.04
40 0.501 0.665 0.471- 42 1.68 75 1.73 58 2.01 56 2.05
41 0.179 0.611 0.744- 39 1.66 14 1.74
42 0.550 0.603 0.516- 40 1.68 21 1.71
43 0.998 0.597 0.525- 60 0.93 2 1.69
44 0.280 0.594 0.210- 61 1.03 4 1.72
45 0.030 0.593 0.054- 62 1.03 12 1.69
46 0.775 0.591 0.203- 63 1.00 23 1.70
47 0.514 0.605 0.039- 64 1.01 31 1.68
48 0.713 0.476 0.933- 65 1.00 33 1.75 20 2.00
49 0.990 0.185 0.528- 68 0.97 5 1.72
50 0.249 0.185 0.218- 69 0.98 6 1.72
51 0.186 0.178 0.789- 70 0.99 15 1.63
52 0.785 0.184 0.227- 71 0.99 25 1.69
53 0.516 0.186 0.030- 72 0.99 34 1.70
54 0.823 0.182 0.752- 73 1.00 35 1.67
55 0.260 0.701 0.921- 39 2.03
56 0.706 0.691 0.365- 40 2.05
57 0.856 0.664 0.854- 39 2.03
58 0.527 0.704 0.631- 40 2.01
59 0.083 0.720 0.644- 39 2.04
60 0.076 0.599 0.590- 43 0.93
61 0.173 0.597 0.152- 44 1.03
62 0.925 0.597 0.112- 45 1.03
63 0.672 0.599 0.149- 46 1.00
64 0.419 0.607 0.104- 47 1.01
65 0.815 0.452 0.946- 48 1.00
66 0.191 0.674 0.463- 75 1.06
67 0.299 0.656 0.327- 75 1.02
68 0.001 0.150 0.489- 49 0.97
69 0.130 0.176 0.193- 50 0.98
70 0.060 0.174 0.772- 51 0.99
71 0.702 0.180 0.158- 52 0.99
72 0.414 0.182 0.086- 53 0.99
73 0.860 0.184 0.664- 54 1.00
74 0.278 0.753 0.354-
75 0.301 0.679 0.405- 67 1.02 66 1.06 40 1.73
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.021865340 0.462083870 0.075761120
0.013272320 0.543888750 0.432559770
0.277202590 0.464119180 0.192789330
0.267169320 0.541841570 0.312100170
0.004536030 0.238335530 0.431643580
0.254536030 0.238335530 0.316658180
0.004536030 0.311252890 0.062260720
0.254536030 0.311252890 0.186041040
0.004536030 0.387757020 0.435873170
0.254536030 0.387757020 0.312428590
0.013888020 0.466247930 0.554991280
0.019255510 0.541245300 0.956749100
0.257483370 0.469861970 0.691166390
0.241473490 0.552337310 0.814838550
0.254536030 0.238335530 0.816658180
0.004536030 0.311252890 0.562260720
0.254536030 0.311252890 0.686041040
0.004536030 0.387757020 0.935873170
0.254536030 0.387757020 0.812428590
0.514567700 0.468336220 0.050728020
0.522069290 0.545874890 0.436108530
0.755654200 0.463644160 0.191171730
0.766553810 0.540685360 0.306845730
0.504536030 0.238335530 0.431643580
0.754536030 0.238335530 0.316658180
0.504536030 0.311252890 0.062260720
0.754536030 0.311252890 0.186041040
0.504536030 0.387757020 0.435873170
0.754536030 0.387757020 0.312428590
0.507332160 0.467009570 0.559913370
0.489688690 0.554510740 0.940473600
0.763657990 0.465919440 0.679660340
0.756949520 0.531689250 0.842404600
0.504536030 0.238335530 0.931643580
0.754536030 0.238335530 0.816658180
0.754536030 0.311252890 0.686041040
0.504536030 0.387757020 0.935873170
0.754536030 0.387757020 0.812428590
0.104408600 0.669236570 0.789235930
0.500924780 0.664926250 0.470940630
0.179224660 0.611070270 0.743829750
0.550151130 0.603400820 0.516178360
0.997909440 0.597482270 0.525179460
0.279521690 0.593693030 0.209743740
0.030166760 0.593472290 0.053801830
0.775049810 0.590851960 0.202824840
0.513816240 0.605056740 0.039393210
0.712640550 0.476097900 0.932579630
0.989845370 0.184708870 0.528335020
0.248524030 0.185197260 0.218121570
0.185532360 0.178388410 0.789393900
0.784847780 0.184255930 0.227328980
0.516339520 0.186389910 0.030357300
0.822955900 0.182067790 0.752163870
0.260334290 0.700929350 0.920934620
0.705808910 0.690543930 0.365472980
0.855814240 0.663777850 0.853995930
0.527339220 0.704294270 0.630515370
0.082711940 0.720060140 0.643787760
0.076392680 0.598993220 0.590379690
0.172829170 0.596964060 0.152314680
0.925142660 0.596567080 0.112045920
0.671816240 0.598615050 0.149475340
0.419492930 0.606633830 0.104367250
0.814875950 0.452002100 0.946002090
0.191130730 0.673914150 0.462908100
0.298519080 0.656138680 0.327060390
0.001053690 0.150296110 0.489367290
0.130013720 0.176108420 0.192826470
0.059780610 0.173750870 0.772193600
0.702250520 0.179647360 0.158171790
0.414318150 0.182267930 0.085756100
0.859794080 0.184115330 0.663727110
0.277903260 0.752668940 0.354113950
0.301281350 0.679017140 0.404523630
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 187
number of dos NEDOS = 301 number of ions NIONS = 75
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 = 40 14 5 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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
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 37
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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.02186534 0.46208387 0.07576112
0.01327232 0.54388875 0.43255977
0.27720259 0.46411918 0.19278933
0.26716932 0.54184157 0.31210017
0.00453603 0.23833553 0.43164358
0.25453603 0.23833553 0.31665818
0.00453603 0.31125289 0.06226072
0.25453603 0.31125289 0.18604104
0.00453603 0.38775702 0.43587317
0.25453603 0.38775702 0.31242859
0.01388802 0.46624793 0.55499128
0.01925551 0.54124530 0.95674910
0.25748337 0.46986197 0.69116639
0.24147349 0.55233731 0.81483855
0.25453603 0.23833553 0.81665818
0.00453603 0.31125289 0.56226072
0.25453603 0.31125289 0.68604104
0.00453603 0.38775702 0.93587317
0.25453603 0.38775702 0.81242859
0.51456770 0.46833622 0.05072802
0.52206929 0.54587489 0.43610853
0.75565420 0.46364416 0.19117173
0.76655381 0.54068536 0.30684573
0.50453603 0.23833553 0.43164358
0.75453603 0.23833553 0.31665818
0.50453603 0.31125289 0.06226072
0.75453603 0.31125289 0.18604104
0.50453603 0.38775702 0.43587317
0.75453603 0.38775702 0.31242859
0.50733216 0.46700957 0.55991337
0.48968869 0.55451074 0.94047360
0.76365799 0.46591944 0.67966034
0.75694952 0.53168925 0.84240460
0.50453603 0.23833553 0.93164358
0.75453603 0.23833553 0.81665818
0.75453603 0.31125289 0.68604104
0.50453603 0.38775702 0.93587317
0.75453603 0.38775702 0.81242859
0.10440860 0.66923657 0.78923593
0.50092478 0.66492625 0.47094063
0.17922466 0.61107027 0.74382975
0.55015113 0.60340082 0.51617836
0.99790944 0.59748227 0.52517946
0.27952169 0.59369303 0.20974374
0.03016676 0.59347229 0.05380183
0.77504981 0.59085196 0.20282484
0.51381624 0.60505674 0.03939321
0.71264055 0.47609790 0.93257963
0.98984537 0.18470887 0.52833502
0.24852403 0.18519726 0.21812157
0.18553236 0.17838841 0.78939390
0.78484778 0.18425593 0.22732898
0.51633952 0.18638991 0.03035730
0.82295590 0.18206779 0.75216387
0.26033429 0.70092935 0.92093462
0.70580891 0.69054393 0.36547298
0.85581424 0.66377785 0.85399593
0.52733922 0.70429427 0.63051537
0.08271194 0.72006014 0.64378776
0.07639268 0.59899322 0.59037969
0.17282917 0.59696406 0.15231468
0.92514266 0.59656708 0.11204592
0.67181624 0.59861505 0.14947534
0.41949293 0.60663383 0.10436725
0.81487595 0.45200210 0.94600209
0.19113073 0.67391415 0.46290810
0.29851908 0.65613868 0.32706039
0.00105369 0.15029611 0.48936729
0.13001372 0.17610842 0.19282647
0.05978061 0.17375087 0.77219360
0.70225052 0.17964736 0.15817179
0.41431815 0.18226793 0.08575610
0.85979408 0.18411533 0.66372711
0.27790326 0.75266894 0.35411395
0.30128135 0.67901714 0.40452363
position of ions in cartesian coordinates (Angst):
0.16755629 11.70282851 0.82104296
0.10170712 13.77463526 4.68776269
2.12423117 11.75437518 2.08930809
2.04734522 13.72278797 3.38231069
0.03476005 6.03613330 4.67783370
1.95053505 6.03613330 3.43170703
0.03476005 7.88285294 0.67473561
1.95053505 7.88285294 2.01617512
0.03476005 9.82041184 4.72367087
1.95053505 9.82041184 3.38586986
0.10642529 11.80828832 6.01458480
0.14755690 13.70768672 10.36853875
1.97312081 11.89981822 7.49034987
1.85043550 13.98860518 8.83061722
1.95053505 6.03613330 8.85033703
0.03476005 7.88285294 6.09336561
1.95053505 7.88285294 7.43480512
0.03476005 9.82041184 10.14230087
1.95053505 9.82041184 8.80449986
3.94318374 11.86117677 0.54975274
4.00066918 13.82493664 4.72622153
5.79065370 11.74234472 2.07177774
5.87417850 13.69350556 3.32536696
3.86631005 6.03613330 4.67783370
5.78208505 6.03613330 3.43170703
3.86631005 7.88285294 0.67473561
5.78208505 7.88285294 2.01617512
3.86631005 9.82041184 4.72367087
5.78208505 9.82041184 3.38586986
3.88773708 11.82757777 6.06792677
3.75253340 14.04364990 10.19215693
5.85198754 11.79996892 7.36565582
5.80057987 13.46566828 9.12935768
3.86631005 6.03613330 10.09646370
5.78208505 6.03613330 8.85033703
5.78208505 7.88285294 7.43480512
3.86631005 9.82041184 10.14230087
5.78208505 9.82041184 8.80449986
0.80009354 16.94921922 8.55315497
3.83863668 16.84005519 5.10370605
1.37341649 15.47608787 8.06107640
4.21586312 15.28184985 5.59395909
7.64707983 15.13195547 5.69150635
2.14200266 15.03598842 2.27304744
0.23117090 15.03039791 0.58306442
5.93928420 14.96403491 2.19806553
3.93742523 15.32378801 0.42691446
5.46103580 12.05775063 10.10660792
7.58528405 4.67797378 5.72570398
1.90446449 4.69034285 2.36384017
1.42175303 4.51790055 8.55486694
6.01436702 4.66650253 2.46362326
3.95676138 4.72054814 0.32898995
6.30639336 4.61108526 8.15139542
1.99496770 17.75187690 9.98040792
5.40868426 17.48885368 3.96072571
6.55819010 16.81097058 9.25497593
4.04105318 17.83709754 6.83305900
0.63382987 18.23638712 6.97689534
0.58540475 15.17022209 6.39809820
1.32440721 15.11883118 1.65067379
7.08946072 15.10877718 1.21427077
5.14819503 15.16064448 1.61990312
3.21461627 15.36372971 1.13105502
6.24447589 11.44749559 10.25207061
1.46465390 17.06768455 5.01665544
2.28758156 16.61749944 3.54443848
0.00807453 3.80642934 5.30340056
0.99630814 4.46015707 2.08971059
0.45810479 4.40044928 8.36846281
5.38141596 4.54978497 1.71414881
3.17496142 4.61615405 0.92936115
6.58868801 4.66294167 7.19298326
2.12960047 19.06224411 3.83762495
2.30874911 17.19692389 4.38392775
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 1295840. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8407. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 460. kBytes
wavefun : 929578. 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 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2350
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 : 3104
total energy-change (2. order) : 0.1827183E+04 (-0.1019250E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35134.56261457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.32385619
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02419207
eigenvalues EBANDS = -339.25760109
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1827.18330867 eV
energy without entropy = 1827.20750073 energy(sigma->0) = 1827.19137269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.1935197E+04 (-0.1856982E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35134.56261457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.32385619
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01557919
eigenvalues EBANDS = -2274.49475501
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.01407399 eV
energy without entropy = -108.02965318 energy(sigma->0) = -108.01926706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.2974561E+03 (-0.2935966E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35134.56261457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.32385619
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01147108
eigenvalues EBANDS = -2571.94673941
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.47016651 eV
energy without entropy = -405.48163759 energy(sigma->0) = -405.47399020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.1373596E+02 (-0.1367846E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35134.56261457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.32385619
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00777352
eigenvalues EBANDS = -2585.67900272
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.20612737 eV
energy without entropy = -419.21390089 energy(sigma->0) = -419.20871854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.5104685E+00 (-0.5101871E+00)
number of electron 299.0000020 magnetization 0.4142656
augmentation part -2.4215217 magnetization 0.2974700
Broyden mixing:
rms(total) = 0.40463E+01 rms(broyden)= 0.40439E+01
rms(prec ) = 0.41998E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35134.56261457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.32385619
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00749082
eigenvalues EBANDS = -2586.18918854
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.71659589 eV
energy without entropy = -419.72408672 energy(sigma->0) = -419.71909284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.2465734E+02 (-0.1378154E+02)
number of electron 299.0000027 magnetization 0.3984099
augmentation part -3.8606443 magnetization 0.1517303
Broyden mixing:
rms(total) = 0.24648E+01 rms(broyden)= 0.24640E+01
rms(prec ) = 0.25353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
1.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35504.59350850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.38678591
PAW double counting = 16563.91098916 -15893.91121702
entropy T*S EENTRO = -0.04585036
eigenvalues EBANDS = -2206.85300737
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05925861 eV
energy without entropy = -395.01340825 energy(sigma->0) = -395.04397515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.8544383E+00 (-0.5472752E+01)
number of electron 299.0000030 magnetization 0.3676861
augmentation part -4.4464086 magnetization 0.2887914
Broyden mixing:
rms(total) = 0.13287E+01 rms(broyden)= 0.13281E+01
rms(prec ) = 0.14273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
0.8495 1.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35541.55851270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.44983383
PAW double counting = 23001.91954658 -22332.70569035
entropy T*S EENTRO = 0.01393311
eigenvalues EBANDS = -2175.07935695
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91369692 eV
energy without entropy = -395.92763003 energy(sigma->0) = -395.91834129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.2278995E+01 (-0.9032496E+00)
number of electron 299.0000030 magnetization 0.3402055
augmentation part -4.3160590 magnetization 0.2018484
Broyden mixing:
rms(total) = 0.84789E+00 rms(broyden)= 0.84754E+00
rms(prec ) = 0.99940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
1.6404 1.0811 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35567.97320720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.28220556
PAW double counting = 26774.73469813 -26105.96710345
entropy T*S EENTRO = -0.00819176
eigenvalues EBANDS = -2147.74965263
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.63470179 eV
energy without entropy = -393.62651003 energy(sigma->0) = -393.63197120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.8862966E+00 (-0.3829695E+01)
number of electron 299.0000030 magnetization 0.3100255
augmentation part -4.2868670 magnetization 0.2074009
Broyden mixing:
rms(total) = 0.55922E+00 rms(broyden)= 0.55877E+00
rms(prec ) = 0.67711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.2979 1.0066 1.0066 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35586.09855685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.02094923
PAW double counting = 28686.07632758 -28017.43823907
entropy T*S EENTRO = 0.01698144
eigenvalues EBANDS = -2132.14501033
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.52099843 eV
energy without entropy = -394.53797987 energy(sigma->0) = -394.52665891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.1239347E+01 (-0.1514468E+00)
number of electron 299.0000028 magnetization 0.2991122
augmentation part -4.2658301 magnetization 0.1943344
Broyden mixing:
rms(total) = 0.39280E+00 rms(broyden)= 0.39271E+00
rms(prec ) = 0.49182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0941
2.2935 1.0485 1.0485 0.4640 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35624.90909764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.03832848
PAW double counting = 30199.60651238 -29531.29265358
entropy T*S EENTRO = 0.03121699
eigenvalues EBANDS = -2093.80250742
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.28165123 eV
energy without entropy = -393.31286822 energy(sigma->0) = -393.29205689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) : 0.3490243E-01 (-0.5333875E+00)
number of electron 299.0000029 magnetization 0.2855851
augmentation part -4.1580647 magnetization 0.0895308
Broyden mixing:
rms(total) = 0.54573E+00 rms(broyden)= 0.54487E+00
rms(prec ) = 0.68379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
2.3660 1.1998 1.1998 0.8312 0.3692 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35642.79346174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.28401128
PAW double counting = 30172.63869558 -29504.37031887
entropy T*S EENTRO = -0.03285032
eigenvalues EBANDS = -2076.01937429
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.24674880 eV
energy without entropy = -393.21389848 energy(sigma->0) = -393.23579869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.1683285E+00 (-0.6042489E-01)
number of electron 299.0000029 magnetization 0.2791391
augmentation part -4.2195919 magnetization 0.0502728
Broyden mixing:
rms(total) = 0.27504E+00 rms(broyden)= 0.27499E+00
rms(prec ) = 0.33584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
2.5388 1.2316 1.2316 0.7533 0.7533 0.3674 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35646.85087711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.67633768
PAW double counting = 30060.20191422 -29391.94097948
entropy T*S EENTRO = -0.10666963
eigenvalues EBANDS = -2072.10469549
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.07842025 eV
energy without entropy = -392.97175062 energy(sigma->0) = -393.04286371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.3427134E-01 (-0.3022676E-01)
number of electron 299.0000029 magnetization 0.2694145
augmentation part -4.2610291 magnetization 0.0769462
Broyden mixing:
rms(total) = 0.10366E+00 rms(broyden)= 0.10320E+00
rms(prec ) = 0.10706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
2.5527 1.2786 1.2786 0.8650 0.8650 0.4304 0.4304 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35651.80425087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82477907
PAW double counting = 30082.23383709 -29413.95742642
entropy T*S EENTRO = -0.08899336
eigenvalues EBANDS = -2067.29864397
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.04414891 eV
energy without entropy = -392.95515554 energy(sigma->0) = -393.01448445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.8659232E-01 (-0.6158864E-01)
number of electron 299.0000029 magnetization 0.2707005
augmentation part -4.2180526 magnetization 0.4137317
Broyden mixing:
rms(total) = 0.35175E+00 rms(broyden)= 0.35154E+00
rms(prec ) = 0.42245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
2.5552 1.6412 1.0769 0.9390 0.9390 0.5802 0.3993 0.2667 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35655.17147110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.75761130
PAW double counting = 29867.74798944 -29199.42000641
entropy T*S EENTRO = -0.07391049
eigenvalues EBANDS = -2064.01750353
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.13074123 eV
energy without entropy = -393.05683074 energy(sigma->0) = -393.10610440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.5303645E-02 (-0.2193700E-02)
number of electron 299.0000029 magnetization 0.2765540
augmentation part -4.2026941 magnetization 0.2713014
Broyden mixing:
rms(total) = 0.37795E+00 rms(broyden)= 0.37793E+00
rms(prec ) = 0.46990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
2.5683 1.7518 1.1111 0.9512 0.9512 0.6950 0.4230 0.3005 0.3005 0.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35655.41539765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.75168368
PAW double counting = 29859.43509516 -29191.10466785
entropy T*S EENTRO = -0.07517429
eigenvalues EBANDS = -2063.77413349
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.13604487 eV
energy without entropy = -393.06087059 energy(sigma->0) = -393.11098678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.8452533E-01 (-0.1360841E-01)
number of electron 299.0000029 magnetization 0.2916852
augmentation part -4.2320322 magnetization -0.0121124
Broyden mixing:
rms(total) = 0.15893E+00 rms(broyden)= 0.15870E+00
rms(prec ) = 0.19767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9806
2.5311 2.5311 0.9878 0.9878 0.8622 0.8550 0.8550 0.4124 0.3233 0.3028
0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35656.05052358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.81288275
PAW double counting = 29795.36860823 -29127.03288441
entropy T*S EENTRO = -0.10004727
eigenvalues EBANDS = -2063.09610483
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05151954 eV
energy without entropy = -392.95147226 energy(sigma->0) = -393.01817045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.1769934E-02 (-0.2162471E-01)
number of electron 299.0000029 magnetization 0.3014481
augmentation part -4.2672858 magnetization -0.1545907
Broyden mixing:
rms(total) = 0.11049E+00 rms(broyden)= 0.10991E+00
rms(prec ) = 0.14161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
2.6136 2.6136 1.0024 0.9855 0.9855 0.9206 0.9206 0.6042 0.4313 0.3440
0.2952 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35657.28822678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82157147
PAW double counting = 29634.77427341 -28966.40951976
entropy T*S EENTRO = -0.06419946
eigenvalues EBANDS = -2061.93373792
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05328947 eV
energy without entropy = -392.98909001 energy(sigma->0) = -393.03188965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.3529109E-02 (-0.1396654E-02)
number of electron 299.0000029 magnetization 0.3191241
augmentation part -4.2576522 magnetization -0.1965295
Broyden mixing:
rms(total) = 0.43091E-01 rms(broyden)= 0.43084E-01
rms(prec ) = 0.51336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
2.5779 2.5779 1.0726 1.0726 0.9767 0.9767 1.0015 0.6940 0.5041 0.2980
0.3308 0.3991 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35658.48691751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.80031268
PAW double counting = 29602.74795747 -28934.37836414
entropy T*S EENTRO = -0.07932967
eigenvalues EBANDS = -2060.69996876
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.04976036 eV
energy without entropy = -392.97043070 energy(sigma->0) = -393.02331714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.3475834E-03 (-0.2401926E-03)
number of electron 299.0000029 magnetization 0.3319019
augmentation part -4.2546360 magnetization -0.2430788
Broyden mixing:
rms(total) = 0.28123E-01 rms(broyden)= 0.28112E-01
rms(prec ) = 0.32466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
2.5768 2.5768 1.1107 1.1107 0.9767 0.9767 1.0034 0.6822 0.4520 0.3487
0.2949 0.3575 0.3575 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35659.22843828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.79670475
PAW double counting = 29589.06718770 -28920.69963171
entropy T*S EENTRO = -0.07958730
eigenvalues EBANDS = -2059.95289269
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05010795 eV
energy without entropy = -392.97052065 energy(sigma->0) = -393.02357885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.4078681E-03 (-0.1146752E-03)
number of electron 299.0000029 magnetization 0.3325711
augmentation part -4.2532565 magnetization -0.2948164
Broyden mixing:
rms(total) = 0.20065E-01 rms(broyden)= 0.20049E-01
rms(prec ) = 0.20795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
2.5730 2.5730 1.1203 1.1203 0.9766 0.9766 1.0030 0.6680 0.4607 0.4607
0.4370 0.2962 0.3412 0.1378 0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35659.81381543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.79526603
PAW double counting = 29576.83003537 -28908.46235736
entropy T*S EENTRO = -0.08049695
eigenvalues EBANDS = -2059.36569704
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05051582 eV
energy without entropy = -392.97001887 energy(sigma->0) = -393.02368350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.9362336E-04 (-0.5933525E-05)
number of electron 299.0000029 magnetization 0.3340161
augmentation part -4.2528612 magnetization -0.2964550
Broyden mixing:
rms(total) = 0.19640E-01 rms(broyden)= 0.19639E-01
rms(prec ) = 0.20364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
2.5738 2.5738 1.0706 1.0706 1.0378 0.9768 0.9768 0.6527 0.6231 0.6231
0.4199 0.3381 0.2966 0.4307 0.4307 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35659.83680572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.79536338
PAW double counting = 29576.58172818 -28908.21402857
entropy T*S EENTRO = -0.08049814
eigenvalues EBANDS = -2059.34291814
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05060944 eV
energy without entropy = -392.97011130 energy(sigma->0) = -393.02377673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.4895172E-04 (-0.4471529E-05)
number of electron 299.0000029 magnetization 0.3345492
augmentation part -4.2522924 magnetization -0.3007815
Broyden mixing:
rms(total) = 0.21135E-01 rms(broyden)= 0.21134E-01
rms(prec ) = 0.21984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
2.5655 2.5655 0.7054 0.7054 1.0316 1.0316 1.0725 0.9887 0.9887 0.6539
0.6046 0.6046 0.4217 0.3388 0.2964 0.1378 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35659.95354070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.79945532
PAW double counting = 29581.01872099 -28912.65251904
entropy T*S EENTRO = -0.08099556
eigenvalues EBANDS = -2059.22832897
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05065839 eV
energy without entropy = -392.96966283 energy(sigma->0) = -393.02365987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4102349E-06 (-0.1510648E-05)
number of electron 299.0000029 magnetization 0.3345492
augmentation part -4.2522924 magnetization -0.3007815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23652.84092567
-Hartree energ DENC = -35659.96853032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.80194932
PAW double counting = 29583.90419739 -28915.53858055
entropy T*S EENTRO = -0.08061641
eigenvalues EBANDS = -2059.21562698
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05065798 eV
energy without entropy = -392.97004157 energy(sigma->0) = -393.02378585
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.7601 2 -89.1699 3 -88.5601 4 -89.2239 5 -89.1398
6 -89.1291 7 -88.8596 8 -88.7356 9 -88.8679 10 -88.7529
11 -88.8523 12 -89.1985 13 -89.1624 14 -89.6459 15 -89.5540
16 -88.7958 17 -88.9468 18 -88.9001 19 -89.0042 20 -89.0285
21 -89.3706 22 -88.6217 23 -89.1580 24 -88.7989 25 -88.9393
26 -88.7305 27 -88.6971 28 -88.9519 29 -88.7696 30 -88.9472
31 -89.4421 32 -88.9216 33 -89.2832 34 -89.1944 35 -89.5431
36 -88.8707 37 -88.7355 38 -88.9341 39 -91.4331 40 -90.7798
41 -76.8646 42 -76.2846 43 -75.9669 44 -76.2608 45 -76.1580
46 -76.2968 47 -76.2106 48 -77.0096 49 -76.5326 50 -76.1851
51 -76.2378 52 -75.6877 53 -75.8219 54 -76.4128 55 -96.4481
56 -96.0459 57 -96.4002 58 -95.9722 59 -96.4959 60 -40.6847
61 -39.2109 62 -39.1711 63 -39.6881 64 -39.5108 65 -40.6816
66 -39.4943 67 -39.8216 68 -40.6920 69 -40.2185 70 -39.8496
71 -39.3680 72 -39.4599 73 -39.8296 74 -36.4548 75 -69.7956
E-fermi : 0.3185 XC(G=0): -5.5952 alpha+bet : -5.7456
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5547 1.00000
2 -21.0973 1.00000
3 -20.9332 1.00000
4 -20.8840 1.00000
5 -20.6178 1.00000
6 -20.5069 1.00000
7 -20.4607 1.00000
8 -20.4306 1.00000
9 -20.4085 1.00000
10 -20.3356 1.00000
11 -20.2458 1.00000
12 -20.0513 1.00000
13 -19.8159 1.00000
14 -19.8050 1.00000
15 -17.6709 1.00000
16 -16.9877 1.00000
17 -16.2325 1.00000
18 -16.1686 1.00000
19 -16.0941 1.00000
20 -15.7026 1.00000
21 -11.2457 1.00000
22 -10.9278 1.00000
23 -10.6299 1.00000
24 -10.4097 1.00000
25 -10.2517 1.00000
26 -10.1805 1.00000
27 -9.9900 1.00000
28 -9.8113 1.00000
29 -9.7267 1.00000
30 -9.6762 1.00000
31 -9.5280 1.00000
32 -9.3970 1.00000
33 -9.2697 1.00000
34 -9.2029 1.00000
35 -9.1563 1.00000
36 -9.0429 1.00000
37 -8.8752 1.00000
38 -8.8684 1.00000
39 -8.8101 1.00000
40 -8.7374 1.00000
41 -8.6390 1.00000
42 -8.6179 1.00000
43 -8.4994 1.00000
44 -8.4254 1.00000
45 -8.2158 1.00000
46 -8.0864 1.00000
47 -8.0525 1.00000
48 -7.8517 1.00000
49 -7.7414 1.00000
50 -7.6252 1.00000
51 -7.4859 1.00000
52 -7.3976 1.00000
53 -7.2722 1.00000
54 -7.0171 1.00000
55 -6.9262 1.00000
56 -6.8404 1.00000
57 -6.7780 1.00000
58 -6.6387 1.00000
59 -6.5908 1.00000
60 -6.5227 1.00000
61 -6.3301 1.00000
62 -6.2798 1.00000
63 -6.2293 1.00000
64 -6.1042 1.00000
65 -6.0749 1.00000
66 -6.0367 1.00000
67 -5.9331 1.00000
68 -5.8069 1.00000
69 -5.7949 1.00000
70 -5.6718 1.00000
71 -5.6459 1.00000
72 -5.4760 1.00000
73 -5.4323 1.00000
74 -5.3829 1.00000
75 -5.2046 1.00000
76 -5.1163 1.00000
77 -5.0344 1.00000
78 -4.9289 1.00000
79 -4.8324 1.00000
80 -4.7871 1.00000
81 -4.7735 1.00000
82 -4.6687 1.00000
83 -4.5993 1.00000
84 -4.5193 1.00000
85 -4.4142 1.00000
86 -4.3780 1.00000
87 -4.3268 1.00000
88 -4.2643 1.00000
89 -4.2013 1.00000
90 -4.1387 1.00000
91 -4.1044 1.00000
92 -4.0693 1.00000
93 -4.0239 1.00000
94 -4.0038 1.00000
95 -3.9553 1.00000
96 -3.8878 1.00000
97 -3.8559 1.00000
98 -3.7838 1.00000
99 -3.7432 1.00000
100 -3.7168 1.00000
101 -3.6789 1.00000
102 -3.6001 1.00000
103 -3.5643 1.00000
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band No. band energies occupation
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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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.066 26.604 -0.003 -0.001 0.001 -0.006 -0.001 0.001
26.604 37.128 -0.004 -0.001 0.001 -0.008 -0.002 0.002
-0.003 -0.004 4.277 0.000 -0.000 7.975 0.000 -0.000
-0.001 -0.001 0.000 4.277 0.000 0.000 7.975 0.001
0.001 0.001 -0.000 0.000 4.277 -0.000 0.001 7.974
-0.006 -0.008 7.975 0.000 -0.000 14.879 0.000 -0.000
-0.001 -0.002 0.000 7.975 0.001 0.000 14.880 0.002
0.001 0.002 -0.000 0.001 7.974 -0.000 0.002 14.879
pseudopotential strength for first ion, spin component: 2
19.066 26.604 -0.003 -0.001 0.001 -0.006 -0.001 0.001
26.604 37.128 -0.004 -0.001 0.001 -0.008 -0.002 0.002
-0.003 -0.004 4.277 0.000 -0.000 7.975 0.000 -0.000
-0.001 -0.001 0.000 4.277 0.000 0.000 7.975 0.001
0.001 0.001 -0.000 0.000 4.277 -0.000 0.001 7.975
-0.006 -0.008 7.975 0.000 -0.000 14.879 0.000 -0.000
-0.001 -0.002 0.000 7.975 0.001 0.000 14.880 0.002
0.001 0.002 -0.000 0.001 7.975 -0.000 0.002 14.879
total augmentation occupancy for first ion, spin component: 1
5.641 -2.147 0.152 -0.111 -0.057 -0.051 0.039 0.025
-2.147 0.961 -0.079 0.099 0.045 0.021 -0.028 -0.017
0.152 -0.079 2.813 -0.004 0.044 -0.630 -0.004 -0.018
-0.111 0.099 -0.004 2.868 0.152 -0.005 -0.645 -0.047
-0.057 0.045 0.044 0.152 3.100 -0.018 -0.047 -0.704
-0.051 0.021 -0.630 -0.005 -0.018 0.150 0.002 0.006
0.039 -0.028 -0.004 -0.645 -0.047 0.002 0.155 0.016
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total augmentation occupancy for first ion, spin component: 2
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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 123.65171 123.65171 123.65171
Ewald 29044.94375-34561.95963 29169.80161 -6.41447 274.71150 -41.47175
Hartree 32611.13628-29460.70336 32516.30637 10.28488 132.57254 -32.45621
E(xc) -1128.93270 -1129.02769 -1127.94741 -0.12066 0.38607 -0.16498
Local -65782.99994 59893.67115-65789.67283 -6.25928 -383.52491 81.59077
n-local 1551.93710 1540.34415 1541.07741 0.73748 5.26132 2.36537
augment -235.55905 -233.52688 -233.83402 1.23279 -1.35577 -1.01709
Kinetic 3826.37618 3814.56407 3803.28478 1.07252 -27.51890 -7.78481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.5533239 -12.9864863 2.6676167 0.5332551 0.5318644 1.0612933
in kB 8.0390704 -9.8925494 2.0320762 0.4062109 0.4051516 0.8084478
external PRESSURE = 0.0595324 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)
-----------------------------------------------------------------------------------
0.16756 11.70283 0.82104 -0.007077 0.017780 -0.022087
0.10171 13.77464 4.68776 -0.012687 0.248596 0.253322
2.12423 11.75438 2.08931 -0.087445 -0.121029 -0.001878
2.04735 13.72279 3.38231 0.226184 0.197403 -0.121754
0.03476 6.03613 4.67783 -0.233963 -0.127063 0.973313
1.95054 6.03613 3.43171 0.275720 -0.493414 -1.086272
0.03476 7.88285 0.67474 -0.013742 -0.143782 -0.718588
1.95054 7.88285 2.01618 -0.176546 0.534551 0.052399
0.03476 9.82041 4.72367 0.141737 -0.069932 0.191486
1.95054 9.82041 3.38587 0.197755 -0.184456 -0.070342
0.10643 11.80829 6.01458 -0.019240 -0.038603 0.040742
0.14756 13.70769 10.36854 0.011460 0.052407 0.111810
1.97312 11.89982 7.49035 0.052238 -0.001583 -0.023219
1.85044 13.98861 8.83062 -0.073715 -0.068114 -0.004677
1.95054 6.03613 8.85034 -0.425968 0.649884 0.068397
0.03476 7.88285 6.09337 0.041568 0.359012 -0.137710
1.95054 7.88285 7.43481 0.137544 -0.106945 -0.274929
0.03476 9.82041 10.14230 0.461376 -0.230508 0.676987
1.95054 9.82041 8.80450 0.047551 0.402113 -0.354047
3.94318 11.86118 0.54975 -0.004871 0.028589 0.082876
4.00067 13.82494 4.72622 0.025899 -0.095011 -0.008302
5.79065 11.74234 2.07178 0.075408 -0.143039 0.001004
5.87418 13.69351 3.32537 -0.144000 0.026126 -0.063925
3.86631 6.03613 4.67783 -0.044116 0.611237 1.634423
5.78209 6.03613 3.43171 -0.049823 -0.482166 -1.274604
3.86631 7.88285 0.67474 -0.014495 0.596621 -0.321148
5.78209 7.88285 2.01618 0.128737 0.461353 0.028329
3.86631 9.82041 4.72367 -0.027062 -0.291581 0.426787
5.78209 9.82041 3.38587 -0.176264 -0.097071 -0.028437
3.88774 11.82758 6.06793 0.014172 0.029051 -0.010835
3.75253 14.04365 10.19216 0.070890 0.027192 0.043529
5.85199 11.79997 7.36566 -0.042685 -0.024598 -0.018678
5.80058 13.46567 9.12936 0.032002 -0.068876 -0.038810
3.86631 6.03613 10.09646 0.025098 -0.899884 1.266426
5.78209 6.03613 8.85034 0.731885 0.635154 -0.587523
5.78209 7.88285 7.43481 -0.198919 -0.076064 0.091138
3.86631 9.82041 10.14230 -0.468553 -0.103622 0.553737
5.78209 9.82041 8.80450 -0.128018 -0.283291 -1.195590
0.80009 16.94922 8.55315 0.063419 -0.243639 -0.083667
3.83864 16.84006 5.10371 1.499201 -0.374861 1.142261
1.37342 15.47609 8.06108 0.104896 0.154819 0.004234
4.21586 15.28185 5.59396 -1.028886 0.143193 -0.780523
7.64708 15.13196 5.69151 -1.766544 -0.413722 -2.579332
2.14200 15.03599 2.27305 -0.261419 0.193759 0.406476
0.23117 15.03040 0.58306 0.029740 0.034059 -0.019517
5.93928 14.96403 2.19807 0.019263 0.103916 0.162866
3.93743 15.32379 0.42691 0.096032 0.087529 -0.152197
5.46104 12.05775 10.10661 -0.058330 -0.013402 0.019933
7.58528 4.67797 5.72570 -0.019212 0.018398 0.094402
1.90446 4.69034 2.36384 0.084632 -0.042668 0.013931
1.42175 4.51790 8.55487 0.003826 -0.067494 -0.012693
6.01437 4.66650 2.46362 0.039890 -0.076118 0.015890
3.95676 4.72055 0.32899 -0.021397 -0.061605 -0.000420
6.30639 4.61109 8.15140 -0.002743 -0.011664 0.003575
1.99497 17.75188 9.98041 0.026442 0.060805 -0.013665
5.40868 17.48885 3.96073 -0.401337 0.089017 -0.318959
6.55819 16.81097 9.25498 -0.158213 0.060331 0.028704
4.04105 17.83710 6.83306 -0.087360 0.583284 0.664861
0.63383 18.23639 6.97690 0.008742 0.012550 0.049849
0.58540 15.17022 6.39810 1.796257 0.118865 2.291874
1.32441 15.11883 1.65067 0.216919 -0.141700 -0.009576
7.08946 15.10878 1.21427 -0.005108 -0.091610 -0.071338
5.14820 15.16064 1.61990 -0.070124 -0.080367 -0.113207
3.21462 15.36373 1.13106 -0.035156 -0.131804 0.001415
6.24448 11.44750 10.25207 0.011057 0.024466 0.007284
1.46465 17.06768 5.01666 0.882282 0.097506 -0.961591
2.28758 16.61750 3.54444 -0.869291 -0.111464 -0.804938
0.00807 3.80643 5.30340 0.006054 -0.064826 -0.026459
0.99631 4.46016 2.08971 -0.120967 -0.091966 -0.065428
0.45810 4.40045 8.36846 -0.052454 -0.037386 0.006543
5.38142 4.54978 1.71415 -0.049561 0.024960 -0.016112
3.17496 4.61615 0.92936 0.005133 -0.014004 0.034071
6.58869 4.66294 7.19298 -0.006214 -0.013521 -0.015629
2.12960 19.06224 3.83762 0.073906 -0.835238 0.211722
2.30875 17.19692 4.38393 -0.301409 0.385164 0.752009
-----------------------------------------------------------------------------------
total drift: -0.063450 -0.027767 -0.063334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -393.0506579811 eV
energy without entropy= -392.9700415750 energy(sigma->0) = -393.02378585
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 1.1 %
volume of typ 3: 1.0 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.736 0.920 0.061 1.717
2 0.707 0.924 0.151 1.783
3 0.737 0.936 0.061 1.734
4 0.713 0.912 0.138 1.764
5 0.717 0.949 0.144 1.809
6 0.716 0.933 0.150 1.799
7 0.756 0.842 0.046 1.645
8 0.732 0.932 0.064 1.728
9 0.725 0.925 0.062 1.712
10 0.728 0.925 0.066 1.719
11 0.725 0.928 0.058 1.711
12 0.720 0.919 0.150 1.789
13 0.727 0.877 0.051 1.654
14 0.714 0.884 0.129 1.727
15 0.747 0.861 0.157 1.764
16 0.727 0.933 0.064 1.724
17 0.772 0.831 0.047 1.650
18 0.731 0.917 0.066 1.714
19 0.729 0.900 0.060 1.689
20 0.714 0.857 0.101 1.672
21 0.710 0.898 0.142 1.751
22 0.736 0.932 0.061 1.729
23 0.710 0.933 0.148 1.791
24 0.814 0.788 0.033 1.634
25 0.716 0.939 0.161 1.816
26 0.728 0.944 0.060 1.732
27 0.731 0.934 0.063 1.729
28 0.759 0.832 0.046 1.636
29 0.727 0.927 0.066 1.721
30 0.726 0.901 0.057 1.683
31 0.726 0.886 0.148 1.760
32 0.737 0.894 0.057 1.688
33 0.744 0.878 0.113 1.736
34 0.713 0.938 0.158 1.808
35 0.749 0.849 0.140 1.738
36 0.769 0.838 0.046 1.653
37 0.735 0.922 0.062 1.719
38 0.735 0.905 0.066 1.706
39 0.642 0.864 0.309 1.815
40 0.651 0.905 0.328 1.885
41 1.243 2.926 0.005 4.174
42 1.254 2.902 0.006 4.163
43 1.250 2.954 0.012 4.216
44 1.246 2.930 0.008 4.184
45 1.248 2.938 0.009 4.194
46 1.243 2.950 0.009 4.202
47 1.249 2.932 0.009 4.190
48 1.269 2.942 0.012 4.224
49 1.245 2.933 0.010 4.187
50 1.249 2.921 0.010 4.180
51 1.251 2.931 0.010 4.192
52 1.248 2.922 0.010 4.180
53 1.247 2.924 0.010 4.181
54 1.250 2.925 0.010 4.184
55 1.331 2.838 0.018 4.187
56 1.329 2.842 0.017 4.188
57 1.332 2.841 0.019 4.191
58 1.328 2.862 0.019 4.209
59 1.331 2.841 0.018 4.190
60 0.166 0.008 0.001 0.174
61 0.132 0.006 0.000 0.138
62 0.133 0.006 0.000 0.139
63 0.140 0.006 0.000 0.146
64 0.137 0.006 0.000 0.144
65 0.146 0.006 0.000 0.152
66 0.144 0.003 0.000 0.148
67 0.156 0.004 0.000 0.161
68 0.153 0.006 0.000 0.159
69 0.152 0.006 0.000 0.158
70 0.144 0.006 0.000 0.150
71 0.145 0.006 0.000 0.151
72 0.144 0.006 0.000 0.150
73 0.140 0.006 0.000 0.146
74 0.099 0.000 0.000 0.099
75 0.984 2.172 0.014 3.171
--------------------------------------------------
tot 56.39 93.52 4.33 154.24
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 0.001 0.001
2 0.000 0.000 0.000 0.000
3 0.000 0.002 0.000 0.002
4 0.000 0.000 0.000 0.001
5 0.000 0.000 0.000 0.001
6 0.002 0.006 0.002 0.010
7 0.007 0.040 0.000 0.047
8 0.001 0.005 0.001 0.007
9 -0.000 -0.000 0.000 -0.000
10 0.001 0.005 0.000 0.007
11 0.000 0.000 0.000 0.001
12 0.001 0.001 0.000 0.002
13 0.000 0.001 0.000 0.001
14 0.000 0.001 0.000 0.001
15 0.001 -0.000 0.000 0.001
16 0.000 -0.000 0.001 0.001
17 0.004 0.011 0.000 0.015
18 0.001 0.005 0.001 0.007
19 0.001 0.002 0.000 0.004
20 0.000 0.000 0.000 0.000
21 -0.000 0.000 0.000 0.000
22 0.000 0.001 0.000 0.002
23 0.000 0.001 0.000 0.001
24 0.013 0.063 0.001 0.076
25 0.002 0.006 0.002 0.010
26 0.000 0.000 0.000 0.001
27 0.001 0.006 0.001 0.008
28 0.001 0.001 0.001 0.002
29 0.001 0.005 0.000 0.006
30 0.000 0.002 0.000 0.002
31 0.000 0.000 0.000 0.000
32 0.000 0.001 0.000 0.001
33 0.000 0.001 0.000 0.001
34 -0.000 0.000 0.000 0.000
35 0.001 -0.002 0.000 -0.001
36 0.004 0.012 0.000 0.016
37 0.000 0.000 0.000 0.001
38 0.001 0.002 0.000 0.003
39 0.000 0.000 -0.000 0.000
40 -0.000 -0.000 -0.000 -0.000
41 0.000 0.000 0.000 0.000
42 -0.000 -0.000 -0.000 -0.000
43 0.000 0.000 0.000 0.000
44 0.000 0.000 0.000 0.000
45 0.000 0.001 0.000 0.001
46 0.000 0.000 0.000 0.000
47 0.000 0.000 0.000 0.000
48 0.000 0.002 0.000 0.002
49 0.000 0.001 0.000 0.001
50 0.001 0.004 0.000 0.005
51 0.000 0.000 -0.000 0.000
52 0.001 0.010 0.000 0.011
53 0.000 0.001 0.000 0.001
54 0.000 -0.000 -0.000 -0.000
55 -0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 -0.000 -0.000 0.000 -0.000
58 -0.000 -0.000 -0.000 -0.000
59 -0.000 -0.000 -0.000 -0.000
60 0.000 0.000 0.000 0.000
61 0.000 0.000 0.000 0.000
62 0.000 0.000 0.000 0.000
63 0.000 0.000 0.000 0.000
64 0.000 0.000 0.000 0.000
65 -0.000 0.000 0.000 -0.000
66 0.000 -0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 -0.000 0.000 0.000 -0.000
69 0.000 0.000 0.000 0.000
70 -0.000 0.000 0.000 -0.000
71 -0.000 0.000 0.000 -0.000
72 -0.000 0.000 0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
74 -0.002 -0.000 -0.000 -0.002
75 -0.000 -0.002 -0.000 -0.002
--------------------------------------------------
tot 0.04 0.20 0.01 0.25
total amount of memory used by VASP MPI-rank0 1295840. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8407. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 460. kBytes
wavefun : 929578. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1270.799
User time (sec): 1268.284
System time (sec): 2.516
Elapsed time (sec): 1270.841
Maximum memory used (kb): 2174720.
Average memory used (kb): N/A
Minor page faults: 161502
Major page faults: 0
Voluntary context switches: 13083