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 2024.09.18 19:47:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.021 0.463 0.074- 3 2.31 12 2.36 22 2.38 18 2.41
2 0.014 0.544 0.431- 43 1.70 4 2.33 23 2.34 11 2.38
3 0.275 0.464 0.189- 1 2.31 10 2.34 4 2.34 20 2.37
4 0.265 0.541 0.309- 44 1.76 2 2.33 3 2.34 21 2.35
5 0.007 0.239 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.257 0.239 0.316- 50 1.73 24 2.29 5 2.29 8 2.33
7 0.007 0.312 0.062- 8 2.34 27 2.34 18 2.37
8 0.257 0.312 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.007 0.388 0.435- 10 2.34 29 2.34 16 2.37 11 2.38
10 0.257 0.388 0.312- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.013 0.467 0.556- 32 2.34 2 2.38 13 2.38 9 2.38
12 0.021 0.542 0.959- 45 1.71 14 2.31 1 2.36 33 2.38
13 0.259 0.470 0.690- 30 2.38 11 2.38 19 2.45 14 2.47
14 0.243 0.551 0.816- 41 1.79 12 2.31 31 2.34 13 2.47
15 0.257 0.239 0.816- 51 1.64 34 2.29 17 2.33
16 0.007 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.257 0.312 0.686- 15 2.33 16 2.34 19 2.37
18 0.007 0.388 0.935- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.257 0.388 0.812- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.516 0.469 0.052- 48 2.00 3 2.37 22 2.39 37 2.40 31 2.50
21 0.517 0.543 0.432- 42 1.74 23 2.34 4 2.35 30 2.39
22 0.759 0.464 0.191- 29 2.32 23 2.32 1 2.38 20 2.39
23 0.766 0.541 0.306- 46 1.71 22 2.32 2 2.34 21 2.34
24 0.507 0.239 0.431- 6 2.29 25 2.29
25 0.757 0.239 0.316- 52 1.71 24 2.29 5 2.29 27 2.33
26 0.507 0.312 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.757 0.312 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.507 0.388 0.435- 10 2.34 29 2.34 30 2.40
29 0.757 0.388 0.312- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.508 0.467 0.560- 32 2.34 13 2.38 21 2.39 28 2.40
31 0.492 0.555 0.940- 47 1.70 14 2.34 33 2.38 20 2.50
32 0.763 0.467 0.680- 11 2.34 30 2.34 33 2.43 38 2.44
33 0.760 0.532 0.843- 48 1.74 31 2.38 12 2.38 32 2.43
34 0.507 0.239 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.757 0.239 0.816- 54 1.67 34 2.29 36 2.33
36 0.757 0.312 0.686- 35 2.33 16 2.34 38 2.37
37 0.507 0.388 0.935- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.757 0.388 0.812- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.102 0.669 0.790- 41 1.63 55 2.04 57 2.04 59 2.06
40 0.517 0.666 0.477- 42 1.59 75 1.86 58 2.01 56 2.03
41 0.179 0.612 0.743- 39 1.63 14 1.79
42 0.523 0.605 0.505- 40 1.59 21 1.74
43 0.020 0.602 0.511- 60 0.98 2 1.70
44 0.273 0.600 0.225- 61 1.03 4 1.76
45 0.036 0.595 0.056- 62 1.02 12 1.71
46 0.772 0.594 0.207- 63 1.00 23 1.71
47 0.512 0.606 0.039- 64 1.00 31 1.70
48 0.714 0.477 0.933- 65 1.01 33 1.74 20 2.00
49 0.991 0.185 0.529- 68 0.97 5 1.73
50 0.245 0.186 0.217- 69 0.98 6 1.73
51 0.188 0.179 0.787- 70 0.99 15 1.64
52 0.793 0.185 0.226- 71 0.99 25 1.71
53 0.516 0.187 0.029- 72 0.99 34 1.70
54 0.824 0.183 0.751- 73 1.00 35 1.67
55 0.260 0.703 0.918- 39 2.04
56 0.685 0.698 0.352- 40 2.03
57 0.852 0.667 0.855- 39 2.04
58 0.529 0.711 0.631- 40 2.01
59 0.082 0.720 0.643- 39 2.06
60 0.073 0.600 0.593- 43 0.98
61 0.176 0.601 0.159- 44 1.03
62 0.930 0.598 0.112- 45 1.02
63 0.672 0.598 0.148- 46 1.00
64 0.419 0.607 0.103- 47 1.00
65 0.815 0.452 0.942- 48 1.01
66 0.198 0.668 0.457- 75 1.04
67 0.290 0.651 0.323- 75 1.07
68 0.002 0.151 0.489- 49 0.97
69 0.125 0.178 0.189- 50 0.98
70 0.061 0.175 0.771- 51 0.99
71 0.708 0.180 0.158- 52 0.99
72 0.415 0.183 0.086- 53 0.99
73 0.861 0.185 0.662- 54 1.00
74 0.288 0.716 0.369- 75 1.04
75 0.304 0.677 0.400- 74 1.04 66 1.04 67 1.07 40 1.86
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)
0.020830760 0.462759350 0.073609440
0.014425260 0.544178160 0.431074930
0.274573480 0.464057780 0.188622330
0.265138770 0.540953150 0.308920850
0.007257650 0.239069350 0.431134110
0.257257650 0.239069350 0.316148710
0.007257650 0.311986710 0.061751250
0.257257650 0.311986710 0.185531570
0.007257650 0.388490840 0.435363700
0.257257650 0.388490840 0.311919120
0.013098240 0.467063110 0.556398490
0.021402580 0.542053220 0.959070080
0.259219850 0.470147640 0.690140610
0.242515100 0.551233420 0.815706790
0.257257650 0.239069350 0.816148710
0.007257650 0.311986710 0.561751250
0.257257650 0.311986710 0.685531570
0.007257650 0.388490840 0.935363700
0.257257650 0.388490840 0.811919120
0.516277800 0.468749630 0.052453690
0.517377910 0.543497510 0.431912570
0.758855190 0.464032290 0.191242090
0.765764100 0.541473600 0.305959010
0.507257650 0.239069350 0.431134110
0.757257650 0.239069350 0.316148710
0.507257650 0.311986710 0.061751250
0.757257650 0.311986710 0.185531570
0.507257650 0.388490840 0.435363700
0.757257650 0.388490840 0.311919120
0.508157950 0.466888700 0.559807640
0.491787660 0.554548630 0.940355370
0.762708150 0.466602010 0.679685220
0.759652690 0.532312950 0.842657900
0.507257650 0.239069350 0.931134110
0.757257650 0.239069350 0.816148710
0.757257650 0.311986710 0.685531570
0.507257650 0.388490840 0.935363700
0.757257650 0.388490840 0.811919120
0.102362920 0.668578830 0.789850920
0.516796690 0.666201680 0.477029350
0.178537810 0.611724370 0.743383960
0.523049090 0.604741980 0.504994740
0.020352130 0.602142400 0.510620960
0.273228400 0.600145040 0.224880260
0.035700400 0.595083830 0.055950890
0.771504830 0.594030580 0.206848190
0.511802710 0.606371460 0.038514160
0.714208210 0.477391320 0.933230030
0.991435730 0.185453800 0.528747200
0.244554650 0.185713790 0.217002670
0.187649770 0.179191940 0.786710590
0.793058210 0.184883560 0.226229250
0.515516480 0.186669960 0.028923410
0.823633460 0.182701970 0.750874740
0.259977980 0.703152740 0.917909030
0.684735220 0.697623970 0.352403570
0.852494760 0.666739210 0.855246250
0.529178050 0.710640410 0.630828000
0.082263450 0.720085310 0.642829290
0.072941180 0.599923190 0.593352240
0.176138500 0.600944350 0.159436700
0.929645470 0.597582080 0.112122150
0.672136580 0.598216210 0.147528870
0.419149690 0.607463790 0.103332110
0.815372030 0.452304580 0.942376560
0.198252410 0.668490740 0.457142900
0.290082470 0.650764970 0.323106950
0.001981730 0.151219300 0.488600250
0.125192130 0.178313780 0.189416980
0.061234330 0.174625730 0.771254510
0.708320100 0.180270380 0.158399100
0.414739200 0.183431290 0.085946230
0.860551330 0.184762220 0.662317400
0.288487950 0.715734960 0.368865640
0.303671930 0.677233360 0.399977310
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: 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= 189
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 39
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)
0.02083076 0.46275935 0.07360944
0.01442526 0.54417816 0.43107493
0.27457348 0.46405778 0.18862233
0.26513877 0.54095315 0.30892085
0.00725765 0.23906935 0.43113411
0.25725765 0.23906935 0.31614871
0.00725765 0.31198671 0.06175125
0.25725765 0.31198671 0.18553157
0.00725765 0.38849084 0.43536370
0.25725765 0.38849084 0.31191912
0.01309824 0.46706311 0.55639849
0.02140258 0.54205322 0.95907008
0.25921985 0.47014764 0.69014061
0.24251510 0.55123342 0.81570679
0.25725765 0.23906935 0.81614871
0.00725765 0.31198671 0.56175125
0.25725765 0.31198671 0.68553157
0.00725765 0.38849084 0.93536370
0.25725765 0.38849084 0.81191912
0.51627780 0.46874963 0.05245369
0.51737791 0.54349751 0.43191257
0.75885519 0.46403229 0.19124209
0.76576410 0.54147360 0.30595901
0.50725765 0.23906935 0.43113411
0.75725765 0.23906935 0.31614871
0.50725765 0.31198671 0.06175125
0.75725765 0.31198671 0.18553157
0.50725765 0.38849084 0.43536370
0.75725765 0.38849084 0.31191912
0.50815795 0.46688870 0.55980764
0.49178766 0.55454863 0.94035537
0.76270815 0.46660201 0.67968522
0.75965269 0.53231295 0.84265790
0.50725765 0.23906935 0.93113411
0.75725765 0.23906935 0.81614871
0.75725765 0.31198671 0.68553157
0.50725765 0.38849084 0.93536370
0.75725765 0.38849084 0.81191912
0.10236292 0.66857883 0.78985092
0.51679669 0.66620168 0.47702935
0.17853781 0.61172437 0.74338396
0.52304909 0.60474198 0.50499474
0.02035213 0.60214240 0.51062096
0.27322840 0.60014504 0.22488026
0.03570040 0.59508383 0.05595089
0.77150483 0.59403058 0.20684819
0.51180271 0.60637146 0.03851416
0.71420821 0.47739132 0.93323003
0.99143573 0.18545380 0.52874720
0.24455465 0.18571379 0.21700267
0.18764977 0.17919194 0.78671059
0.79305821 0.18488356 0.22622925
0.51551648 0.18666996 0.02892341
0.82363346 0.18270197 0.75087474
0.25997798 0.70315274 0.91790903
0.68473522 0.69762397 0.35240357
0.85249476 0.66673921 0.85524625
0.52917805 0.71064041 0.63082800
0.08226345 0.72008531 0.64282929
0.07294118 0.59992319 0.59335224
0.17613850 0.60094435 0.15943670
0.92964547 0.59758208 0.11212215
0.67213658 0.59821621 0.14752887
0.41914969 0.60746379 0.10333211
0.81537203 0.45230458 0.94237656
0.19825241 0.66849074 0.45714290
0.29008247 0.65076497 0.32310695
0.00198173 0.15121930 0.48860025
0.12519213 0.17831378 0.18941698
0.06123433 0.17462573 0.77125451
0.70832010 0.18027038 0.15839910
0.41473920 0.18343129 0.08594623
0.86055133 0.18476222 0.66231740
0.28848795 0.71573496 0.36886564
0.30367193 0.67723336 0.39997731
position of ions in cartesian coordinates (Angst):
0.15962820 11.71993585 0.79772464
0.11054221 13.78196492 4.67167110
2.10408403 11.75282015 2.04414923
2.03178491 13.70028767 3.34785557
0.05561610 6.05471817 4.67231244
1.97139110 6.05471817 3.42618577
0.05561610 7.90143781 0.66921435
1.97139110 7.90143781 2.01065386
0.05561610 9.83899671 4.71814961
1.97139110 9.83899671 3.38034860
0.10037312 11.82893374 6.02983510
0.16401011 13.72814826 10.39369182
1.98642763 11.90705316 7.47923323
1.85841746 13.96064784 8.84002657
1.97139110 6.05471817 8.84481577
0.05561610 7.90143781 6.08784435
1.97139110 7.90143781 7.42928386
0.05561610 9.83899671 10.13677961
1.97139110 9.83899671 8.79897860
3.95628841 11.87164688 0.56845428
3.96471866 13.76472664 4.68074882
5.81518321 11.75217458 2.07254025
5.86812687 13.71346869 3.31575734
3.88716610 6.05471817 4.67231244
5.80294110 6.05471817 3.42618577
3.88716610 7.90143781 0.66921435
5.80294110 7.90143781 2.01065386
3.88716610 9.83899671 4.71814961
5.80294110 9.83899671 3.38034860
3.89406519 11.82451659 6.06678094
3.76861802 14.04460951 10.19087564
5.84470882 11.81725583 7.36592545
5.82129453 13.48146423 9.13210275
3.88716610 6.05471817 10.09094244
5.80294110 6.05471817 8.84481577
5.80294110 7.90143781 7.42928386
3.88716610 9.83899671 10.13677961
5.80294110 9.83899671 8.79897860
0.78441729 16.93256116 8.55981978
3.96026472 16.87235699 5.16969109
1.36815309 15.49265374 8.05624525
4.00817748 15.31581633 5.47275930
0.15596041 15.24997885 5.53373210
2.09377655 15.19939331 2.43708585
0.27357574 15.07121210 0.60635434
5.91211866 15.04453728 2.24166762
3.92199535 15.35708487 0.41738797
5.47304893 12.09050805 10.11365647
7.59747114 4.69684003 5.73017088
1.87404674 4.70342459 2.35171436
1.43797895 4.53825091 8.52578721
6.07728437 4.68239802 2.45170520
3.95045434 4.72764074 0.31345051
6.31158557 4.62714663 8.13742478
1.99223726 17.80818692 9.94761881
5.24719446 17.66816419 3.81908911
6.53275260 16.88597058 9.26852598
4.05514431 17.99782115 6.83644705
0.63039304 18.23702458 6.96650815
0.55895556 15.19377469 6.43031250
1.34976694 15.21963680 1.72785697
7.12396620 15.13448327 1.21509689
5.15064983 15.15054338 1.59880872
3.21198599 15.38474944 1.11983694
6.24827740 11.45515625 10.21277980
1.51922804 16.93033018 4.95417646
2.22293098 16.48140378 3.50159402
0.01518620 3.82981024 5.29508795
0.95935981 4.51601046 2.05276106
0.46924479 4.42260616 8.35828565
5.42792776 4.56556370 1.71661223
3.17818796 4.64561754 0.93142164
6.59449090 4.67932494 7.17770587
2.21071201 18.12684674 3.99749285
2.32706837 17.15174752 4.33465810
--------------------------------------------------------------------------------------------------------
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 477789. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8421. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. 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 2368
Maximum index for augmentation-charges 1515 (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 : 3150
total energy-change (2. order) : 0.1803533E+04 (-0.1021757E+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 = 23448.43477371
-Hartree energ DENC = -34927.64051927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.79884900
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00128904
eigenvalues EBANDS = -365.92166536
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1803.53308358 eV
energy without entropy = 1803.53437262 energy(sigma->0) = 1803.53351326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.1923610E+04 (-0.1848560E+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 = 23448.43477371
-Hartree energ DENC = -34927.64051927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.79884900
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04767251
eigenvalues EBANDS = -2289.58111256
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.07740209 eV
energy without entropy = -120.12507459 energy(sigma->0) = -120.09329292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.2889109E+03 (-0.2853170E+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 = 23448.43477371
-Hartree energ DENC = -34927.64051927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.79884900
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04614657
eigenvalues EBANDS = -2578.49044632
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98826178 eV
energy without entropy = -409.03440835 energy(sigma->0) = -409.00364397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3708
total energy-change (2. order) :-0.1305283E+02 (-0.1299761E+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 = 23448.43477371
-Hartree energ DENC = -34927.64051927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.79884900
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04897273
eigenvalues EBANDS = -2591.54610700
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.04109630 eV
energy without entropy = -422.09006903 energy(sigma->0) = -422.05742054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.4731569E+00 (-0.4729005E+00)
number of electron 299.0000191 magnetization 0.4041763
augmentation part -2.4374177 magnetization 0.4002130
Broyden mixing:
rms(total) = 0.40091E+01 rms(broyden)= 0.40067E+01
rms(prec ) = 0.41548E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -34927.64051927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.79884900
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04913956
eigenvalues EBANDS = -2592.01943069
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.51425316 eV
energy without entropy = -422.56339272 energy(sigma->0) = -422.53063301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3843
total energy-change (2. order) : 0.2556861E+02 (-0.1049798E+02)
number of electron 299.0000165 magnetization 0.3646555
augmentation part -3.9801139 magnetization 0.3498343
Broyden mixing:
rms(total) = 0.23683E+01 rms(broyden)= 0.23676E+01
rms(prec ) = 0.23979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35274.61252198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.79707971
PAW double counting = 16540.00480351 -15869.93496531
entropy T*S EENTRO = 0.06368609
eigenvalues EBANDS = -2234.90412573
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.94564610 eV
energy without entropy = -397.00933220 energy(sigma->0) = -396.96687480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) : 0.2758829E+00 (-0.1441067E+01)
number of electron 299.0000164 magnetization 0.3226021
augmentation part -4.4952825 magnetization 0.2999799
Broyden mixing:
rms(total) = 0.10854E+01 rms(broyden)= 0.10852E+01
rms(prec ) = 0.11114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
1.2061 1.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35354.00527624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.99406830
PAW double counting = 23824.32180074 -23155.26687502
entropy T*S EENTRO = 0.06681749
eigenvalues EBANDS = -2159.42069609
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.66976321 eV
energy without entropy = -396.73658071 energy(sigma->0) = -396.69203571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) : 0.6474920E+00 (-0.2346500E+00)
number of electron 299.0000166 magnetization 0.2676731
augmentation part -4.3018377 magnetization 0.2389508
Broyden mixing:
rms(total) = 0.50249E+00 rms(broyden)= 0.50244E+00
rms(prec ) = 0.51592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
2.3515 1.0392 1.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35387.32460271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.89530286
PAW double counting = 27009.69045269 -26340.87709027
entropy T*S EENTRO = 0.06284289
eigenvalues EBANDS = -2127.10957430
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.02227124 eV
energy without entropy = -396.08511413 energy(sigma->0) = -396.04321887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) : 0.1533448E+00 (-0.7566214E-01)
number of electron 299.0000166 magnetization 0.2417103
augmentation part -4.2125870 magnetization 0.2096833
Broyden mixing:
rms(total) = 0.12728E+00 rms(broyden)= 0.12725E+00
rms(prec ) = 0.13590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
2.5440 1.0738 1.0738 0.7724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35454.18970957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.67143895
PAW double counting = 29484.06269905 -28815.85053834
entropy T*S EENTRO = 0.05777988
eigenvalues EBANDS = -2063.26099396
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86892639 eV
energy without entropy = -395.92670627 energy(sigma->0) = -395.88818635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3681
total energy-change (2. order) : 0.1148604E-03 (-0.3264911E-01)
number of electron 299.0000165 magnetization 0.2265595
augmentation part -4.2558141 magnetization 0.1893638
Broyden mixing:
rms(total) = 0.10799E+00 rms(broyden)= 0.10796E+00
rms(prec ) = 0.11308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
2.6039 1.1009 1.1009 1.0248 0.5797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35472.55940630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.37749986
PAW double counting = 29764.82168616 -29096.65016601
entropy T*S EENTRO = 0.05527166
eigenvalues EBANDS = -2045.55409451
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86881153 eV
energy without entropy = -395.92408319 energy(sigma->0) = -395.88723542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) : 0.3061461E-02 (-0.5379169E-02)
number of electron 299.0000165 magnetization 0.2068664
augmentation part -4.2683482 magnetization 0.1699014
Broyden mixing:
rms(total) = 0.87252E-01 rms(broyden)= 0.87245E-01
rms(prec ) = 0.91640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
2.6119 1.1788 1.1788 0.8577 0.8577 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35477.74719359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.43176958
PAW double counting = 29759.86410680 -29091.63826701
entropy T*S EENTRO = 0.05438205
eigenvalues EBANDS = -2040.47094549
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86575007 eV
energy without entropy = -395.92013212 energy(sigma->0) = -395.88387742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) : 0.6429127E-02 (-0.1269530E-02)
number of electron 299.0000165 magnetization 0.1724031
augmentation part -4.2565051 magnetization 0.1348955
Broyden mixing:
rms(total) = 0.49507E-01 rms(broyden)= 0.49504E-01
rms(prec ) = 0.53566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
2.7951 2.1478 1.0019 1.0019 1.0174 1.0174 0.6303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35483.18864838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.44109670
PAW double counting = 29637.88398026 -28969.61229106
entropy T*S EENTRO = 0.05385882
eigenvalues EBANDS = -2035.07771489
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.85932094 eV
energy without entropy = -395.91317976 energy(sigma->0) = -395.87727388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) : 0.3245362E-02 (-0.1514215E-02)
number of electron 299.0000165 magnetization 0.1543459
augmentation part -4.2473608 magnetization 0.1177698
Broyden mixing:
rms(total) = 0.21957E-01 rms(broyden)= 0.21948E-01
rms(prec ) = 0.25504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.8858 2.4882 1.0430 1.0430 0.8385 0.8385 0.9505 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35493.08648250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.50329131
PAW double counting = 29523.96534472 -28855.63849601
entropy T*S EENTRO = 0.05293473
eigenvalues EBANDS = -2025.29306543
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.85607558 eV
energy without entropy = -395.90901031 energy(sigma->0) = -395.87372049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.1116441E-04 (-0.8792730E-03)
number of electron 299.0000166 magnetization 0.1485544
augmentation part -4.2375843 magnetization 0.1118266
Broyden mixing:
rms(total) = 0.22307E-01 rms(broyden)= 0.22303E-01
rms(prec ) = 0.24324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
2.7416 2.5791 0.8837 0.8837 1.0469 1.0469 0.9294 0.7247 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35496.82928629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.48698342
PAW double counting = 29490.28616102 -28821.93348796
entropy T*S EENTRO = 0.05253426
eigenvalues EBANDS = -2021.55938880
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.85608674 eV
energy without entropy = -395.90862101 energy(sigma->0) = -395.87359816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) :-0.5161060E-03 (-0.4624507E-03)
number of electron 299.0000166 magnetization 0.1276441
augmentation part -4.2398057 magnetization 0.0912227
Broyden mixing:
rms(total) = 0.13820E-01 rms(broyden)= 0.13816E-01
rms(prec ) = 0.16128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
3.0346 2.4961 1.1311 1.1311 0.8571 0.8571 0.8428 0.8428 0.7965 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35498.04492008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51394404
PAW double counting = 29520.97756067 -28852.63367944
entropy T*S EENTRO = 0.05258504
eigenvalues EBANDS = -2020.36249067
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.85660285 eV
energy without entropy = -395.90918789 energy(sigma->0) = -395.87413120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) :-0.6734836E-03 (-0.3578260E-03)
number of electron 299.0000166 magnetization 0.1118442
augmentation part -4.2426201 magnetization 0.0760504
Broyden mixing:
rms(total) = 0.96184E-02 rms(broyden)= 0.96168E-02
rms(prec ) = 0.11077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.7434 2.7434 1.7221 0.8986 0.8986 0.9861 0.9861 1.1891 0.9830 0.6707
0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35502.88120850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.57898539
PAW double counting = 29563.68366902 -28895.34097020
entropy T*S EENTRO = 0.05238651
eigenvalues EBANDS = -2015.59053615
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.85727633 eV
energy without entropy = -395.90966284 energy(sigma->0) = -395.87473850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) :-0.1518684E-02 (-0.4422420E-03)
number of electron 299.0000166 magnetization 0.1019009
augmentation part -4.2460520 magnetization 0.0673652
Broyden mixing:
rms(total) = 0.74182E-02 rms(broyden)= 0.74145E-02
rms(prec ) = 0.84240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
2.8535 2.7159 1.7956 1.1878 0.9096 0.9096 0.9532 0.9532 0.9368 0.6376
0.6376 0.4876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35505.39215555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.59901447
PAW double counting = 29587.59815802 -28919.26282402
entropy T*S EENTRO = 0.05252378
eigenvalues EBANDS = -2013.09390933
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.85879502 eV
energy without entropy = -395.91131880 energy(sigma->0) = -395.87630295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.8368468E-03 (-0.1793567E-03)
number of electron 299.0000166 magnetization 0.0926128
augmentation part -4.2461363 magnetization 0.0592554
Broyden mixing:
rms(total) = 0.64442E-02 rms(broyden)= 0.64429E-02
rms(prec ) = 0.72153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
3.1010 2.6859 1.7579 1.0135 1.0135 0.7583 0.7583 0.9453 0.9453 1.0219
1.0219 0.6257 0.6895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35506.74435403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.60643903
PAW double counting = 29588.66555667 -28920.32951315
entropy T*S EENTRO = 0.05264080
eigenvalues EBANDS = -2011.75079879
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.85963186 eV
energy without entropy = -395.91227267 energy(sigma->0) = -395.87717880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.8301736E-03 (-0.1792144E-03)
number of electron 299.0000166 magnetization 0.0787079
augmentation part -4.2454200 magnetization 0.0469935
Broyden mixing:
rms(total) = 0.54174E-02 rms(broyden)= 0.54164E-02
rms(prec ) = 0.59989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
2.8416 2.8416 1.8197 1.8197 1.1812 1.1812 1.1025 1.1025 0.8542 0.8542
0.9142 0.6746 0.6746 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35507.89750950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.61193325
PAW double counting = 29585.60771444 -28917.27238385
entropy T*S EENTRO = 0.05286118
eigenvalues EBANDS = -2010.60347516
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86046204 eV
energy without entropy = -395.91332322 energy(sigma->0) = -395.87808243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.1196558E-02 (-0.5355327E-03)
number of electron 299.0000166 magnetization 0.0681697
augmentation part -4.2448658 magnetization 0.0396523
Broyden mixing:
rms(total) = 0.49368E-02 rms(broyden)= 0.49343E-02
rms(prec ) = 0.53177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
3.2936 3.2936 2.4137 2.4137 1.1055 1.1055 1.0490 1.0490 0.8533 0.8533
0.9461 0.7028 0.7028 0.6252 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35509.16275051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.61322897
PAW double counting = 29579.80420509 -28911.46921250
entropy T*S EENTRO = 0.05332035
eigenvalues EBANDS = -2009.34084759
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86165860 eV
energy without entropy = -395.91497895 energy(sigma->0) = -395.87943205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3564
total energy-change (2. order) :-0.5746984E-03 (-0.3546696E-03)
number of electron 299.0000166 magnetization 0.0561278
augmentation part -4.2445401 magnetization 0.0310611
Broyden mixing:
rms(total) = 0.46309E-02 rms(broyden)= 0.46289E-02
rms(prec ) = 0.48964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
5.0396 5.0396 2.4844 2.2026 1.1168 1.1168 0.9188 0.9188 1.0213 1.0213
1.0235 0.8158 0.8158 0.6926 0.6203 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35509.99704528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.61311228
PAW double counting = 29574.05432500 -28905.71840948
entropy T*S EENTRO = 0.05376868
eigenvalues EBANDS = -2008.50838209
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86223329 eV
energy without entropy = -395.91600197 energy(sigma->0) = -395.88015619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.2264272E-03 (-0.4927807E-03)
number of electron 299.0000166 magnetization 0.0481666
augmentation part -4.2438738 magnetization 0.0277168
Broyden mixing:
rms(total) = 0.40614E-02 rms(broyden)= 0.40584E-02
rms(prec ) = 0.42180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
8.9453 4.0698 2.5563 2.2768 1.1474 1.1474 1.0708 1.0708 1.0438 0.8685
0.8685 0.8740 0.8740 0.7206 0.6576 0.6147 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35510.72276881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.61244879
PAW double counting = 29567.29307358 -28898.95673126
entropy T*S EENTRO = 0.05437389
eigenvalues EBANDS = -2007.78325352
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86245972 eV
energy without entropy = -395.91683361 energy(sigma->0) = -395.88058435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) :-0.2879224E-04 (-0.1893639E-03)
number of electron 299.0000166 magnetization 0.0372000
augmentation part -4.2438576 magnetization 0.0200064
Broyden mixing:
rms(total) = 0.36855E-02 rms(broyden)= 0.36834E-02
rms(prec ) = 0.38252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
8.3140 3.3623 3.3623 2.5684 1.4089 1.4089 1.1067 1.1067 1.0149 1.0149
0.8829 0.8829 0.8710 0.7907 0.7907 0.6709 0.6221 0.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23448.43477371
-Hartree energ DENC = -35511.26318783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.61893287
PAW double counting = 29567.63510358 -28899.29922541
entropy T*S EENTRO = 0.05476711
eigenvalues EBANDS = -2007.24927643
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86248851 eV
energy without entropy = -395.91725562 energy(sigma->0) = -395.88074422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------