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 19:47:33
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 0.022 0.462 0.075- 3 2.33 12 2.38 22 2.39 18 2.41
2 0.012 0.544 0.432- 43 1.67 23 2.34 4 2.34 11 2.38
3 0.274 0.464 0.194- 1 2.33 10 2.33 4 2.37 20 2.38
4 0.266 0.543 0.312- 44 1.70 2 2.34 21 2.35 3 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 2.36 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 2.34 9 2.36 2 2.38 13 2.38
12 0.020 0.541 0.955- 45 1.69 14 2.31 33 2.37 1 2.38
13 0.258 0.469 0.690- 30 2.38 11 2.38 19 2.46 14 2.48
14 0.242 0.552 0.813- 41 1.74 12 2.31 31 2.35 13 2.48
15 0.255 0.238 0.817- 51 1.64 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 2.41
19 0.255 0.388 0.812- 18 2.34 37 2.34 17 2.37 13 2.46
20 0.513 0.468 0.053- 48 2.02 3 2.38 22 2.39 37 2.40 31 2.51
21 0.519 0.545 0.434- 42 1.69 23 2.34 4 2.35 30 2.40
22 0.756 0.463 0.191- 29 2.32 23 2.33 1 2.39 20 2.39
23 0.765 0.541 0.306- 46 1.70 22 2.33 2 2.34 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 2.40
29 0.755 0.388 0.312- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.507 0.466 0.559- 32 2.35 13 2.38 28 2.40 21 2.40
31 0.491 0.554 0.939- 47 1.68 14 2.35 33 2.38 20 2.51
32 0.763 0.465 0.679- 11 2.34 30 2.35 33 2.42 38 2.44
33 0.757 0.530 0.841- 48 1.75 12 2.37 31 2.38 32 2.42
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 2.40
38 0.755 0.388 0.812- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.104 0.669 0.788- 41 1.65 55 2.03 59 2.03 57 2.04
40 0.510 0.664 0.483- 42 1.65 75 1.70 58 2.04 56 2.05
41 0.182 0.611 0.742- 39 1.65 14 1.74
42 0.536 0.601 0.518- 40 1.65 21 1.69
43 0.991 0.596 0.524- 60 0.98 2 1.67
44 0.277 0.595 0.212- 61 1.02 4 1.70
45 0.031 0.593 0.052- 62 1.02 12 1.69
46 0.773 0.591 0.203- 63 1.00 23 1.70
47 0.514 0.605 0.037- 64 1.01 31 1.68
48 0.711 0.475 0.931- 65 1.00 33 1.75 20 2.02
49 0.989 0.185 0.529- 68 0.97 5 1.72
50 0.250 0.184 0.220- 69 0.98 6 1.72
51 0.185 0.178 0.789- 70 0.99 15 1.64
52 0.783 0.184 0.229- 71 0.99 25 1.69
53 0.515 0.186 0.029- 72 0.99 34 1.70
54 0.823 0.182 0.752- 73 1.00 35 1.67
55 0.257 0.701 0.921- 39 2.03
56 0.703 0.690 0.367- 40 2.05
57 0.854 0.662 0.853- 39 2.04
58 0.531 0.705 0.644- 40 2.04
59 0.081 0.720 0.645- 39 2.03
60 0.074 0.600 0.592- 43 0.98
61 0.176 0.596 0.151- 44 1.02
62 0.926 0.595 0.110- 45 1.02
63 0.671 0.597 0.146- 46 1.00
64 0.421 0.606 0.103- 47 1.01
65 0.816 0.452 0.949- 48 1.00
66 0.203 0.674 0.463- 75 1.03
67 0.295 0.662 0.325- 75 1.03
68 0.001 0.150 0.490- 49 0.97
69 0.133 0.174 0.194- 50 0.98
70 0.059 0.173 0.773- 51 0.99
71 0.700 0.180 0.159- 52 0.99
72 0.415 0.182 0.086- 53 0.99
73 0.860 0.184 0.664- 54 1.00
74 0.277 0.768 0.341-
75 0.317 0.676 0.413- 67 1.03 66 1.03 40 1.70
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)
0.022141740 0.461972770 0.074866460
0.012258930 0.543637450 0.431962110
0.274475370 0.464438230 0.194066900
0.266316820 0.543178750 0.311560020
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
0.013621480 0.465857030 0.554664170
0.019573890 0.540802460 0.954765440
0.258090780 0.469490610 0.689964180
0.242261190 0.552126150 0.813005120
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
0.512567970 0.468015130 0.052892520
0.519174100 0.544657350 0.434495070
0.756446010 0.463242530 0.190574880
0.764772770 0.540640430 0.305915930
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
0.507439860 0.466356940 0.559352880
0.490895750 0.553941580 0.939254830
0.763244710 0.465111460 0.678509300
0.757202170 0.530436490 0.841256340
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
0.103959470 0.668708430 0.788333330
0.509629690 0.663581910 0.483318120
0.182362310 0.611187410 0.742017450
0.536270000 0.600593380 0.518458380
0.990585750 0.596058570 0.524146200
0.277188750 0.595202280 0.212186120
0.030932230 0.592561960 0.052254790
0.772890610 0.590897000 0.202502970
0.514269790 0.604793870 0.037288190
0.711417960 0.475027370 0.931492700
0.989223310 0.184683620 0.528931660
0.250162080 0.184476690 0.219752090
0.185243950 0.178381040 0.789161260
0.782626310 0.183642790 0.228847790
0.515316570 0.185861270 0.029101460
0.823014860 0.182106290 0.752264230
0.257345250 0.700810940 0.921283290
0.702548780 0.689647410 0.367178560
0.854203350 0.662301130 0.852718420
0.530924350 0.704759620 0.644474830
0.081478650 0.720067330 0.644909080
0.074004090 0.599780220 0.592481600
0.175980000 0.596206860 0.150888180
0.926015800 0.595417570 0.110171090
0.671265860 0.597144340 0.146000440
0.420525410 0.606012430 0.102887700
0.815953070 0.452495420 0.949334310
0.202576500 0.674442730 0.462557940
0.295398270 0.662392420 0.325105080
0.000581830 0.150204340 0.489980150
0.132530000 0.174285830 0.193842420
0.059086530 0.173297380 0.773458560
0.700091890 0.179516740 0.159385500
0.414954260 0.181929960 0.086109800
0.860193350 0.183990060 0.663733220
0.277119060 0.767952000 0.340510630
0.316536020 0.676270980 0.412720960
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)
0.02214174 0.46197277 0.07486646
0.01225893 0.54363745 0.43196211
0.27447537 0.46443823 0.19406690
0.26631682 0.54317875 0.31156002
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
0.01362148 0.46585703 0.55466417
0.01957389 0.54080246 0.95476544
0.25809078 0.46949061 0.68996418
0.24226119 0.55212615 0.81300512
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
0.51256797 0.46801513 0.05289252
0.51917410 0.54465735 0.43449507
0.75644601 0.46324253 0.19057488
0.76477277 0.54064043 0.30591593
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
0.50743986 0.46635694 0.55935288
0.49089575 0.55394158 0.93925483
0.76324471 0.46511146 0.67850930
0.75720217 0.53043649 0.84125634
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
0.10395947 0.66870843 0.78833333
0.50962969 0.66358191 0.48331812
0.18236231 0.61118741 0.74201745
0.53627000 0.60059338 0.51845838
0.99058575 0.59605857 0.52414620
0.27718875 0.59520228 0.21218612
0.03093223 0.59256196 0.05225479
0.77289061 0.59089700 0.20250297
0.51426979 0.60479387 0.03728819
0.71141796 0.47502737 0.93149270
0.98922331 0.18468362 0.52893166
0.25016208 0.18447669 0.21975209
0.18524395 0.17838104 0.78916126
0.78262631 0.18364279 0.22884779
0.51531657 0.18586127 0.02910146
0.82301486 0.18210629 0.75226423
0.25734525 0.70081094 0.92128329
0.70254878 0.68964741 0.36717856
0.85420335 0.66230113 0.85271842
0.53092435 0.70475962 0.64447483
0.08147865 0.72006733 0.64490908
0.07400409 0.59978022 0.59248160
0.17598000 0.59620686 0.15088818
0.92601580 0.59541757 0.11017109
0.67126586 0.59714434 0.14600044
0.42052541 0.60601243 0.10288770
0.81595307 0.45249542 0.94933431
0.20257650 0.67444273 0.46255794
0.29539827 0.66239242 0.32510508
0.00058183 0.15020434 0.48998015
0.13253000 0.17428583 0.19384242
0.05908653 0.17329738 0.77345856
0.70009189 0.17951674 0.15938550
0.41495426 0.18192996 0.08610980
0.86019335 0.18399006 0.66373322
0.27711906 0.76795200 0.34051063
0.31653602 0.67627098 0.41272096
position of ions in cartesian coordinates (Angst):
0.16967437 11.70001477 0.81134729
0.09394141 13.76827079 4.68128570
2.10333221 11.76245550 2.10315345
2.04081242 13.75665366 3.37645694
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
0.10438276 11.79838831 6.01103982
0.14999668 13.69647126 10.34704131
1.97777546 11.89041309 7.47732121
1.85647173 13.98325730 8.81074787
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
3.92785961 11.85304479 0.57320999
3.97848305 13.79410098 4.70873604
5.79672142 11.73217296 2.06530952
5.86053021 13.69236766 3.31529047
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
3.88856239 11.81104913 6.06185259
3.76178322 14.02923524 10.17894880
5.84882054 11.77950586 7.35318170
5.80251595 13.43394063 9.11691368
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
0.79665181 16.93584344 8.54337326
3.90534328 16.80600817 5.23784413
1.39746062 15.47905458 8.04143603
4.10949064 15.21074806 5.61866826
7.59095766 15.09589856 5.68030865
2.12412511 15.07421198 2.29951615
0.23703677 15.00734271 0.56629875
5.92273803 14.96517560 2.19457734
3.94090083 15.31713051 0.40410181
5.45166697 12.03063818 10.09482858
7.58051715 4.67733430 5.73216992
1.91701704 4.67209355 2.38151053
1.41954291 4.51771390 8.55234576
5.99734368 4.65097403 2.48008300
3.94892241 4.70715970 0.31538009
6.30684517 4.61206032 8.15248305
1.97206239 17.74887803 9.98418655
5.38370156 17.46614824 3.97920952
6.54584569 16.77357088 9.24113122
4.06852639 17.84888309 6.98434130
0.62437904 18.23656921 6.98904738
0.56710074 15.19015381 6.42087714
1.34855234 15.09965418 1.63521444
7.09615168 15.07966446 1.19395275
5.14397741 15.12339698 1.58224473
3.22252827 15.34799200 1.11502076
6.25272997 11.45998951 10.28818274
1.55236398 17.08107147 5.01286066
2.26366648 16.77588291 3.52324828
0.00445862 3.80410516 5.31004228
1.01559064 4.41399779 2.10072070
0.45278599 4.38896411 8.38217151
5.36487416 4.54647686 1.72730210
3.17983599 4.60759455 0.93319429
6.59174766 4.65976906 7.19304948
2.12359107 19.44930594 3.69020223
2.42564717 17.12737409 4.47276435
--------------------------------------------------------------------------------------------------------
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 477787. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8419. 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 2356
Maximum index for augmentation-charges 1516 (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) : 0.1799796E+04 (-0.1021137E+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 = 23680.07810695
-Hartree energ DENC = -35161.29490758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18285077
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01309292
eigenvalues EBANDS = -367.04569502
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1799.79638257 eV
energy without entropy = 1799.78328966 energy(sigma->0) = 1799.79201827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) :-0.1915949E+04 (-0.1836987E+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 = 23680.07810695
-Hartree energ DENC = -35161.29490758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18285077
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.03099717
eigenvalues EBANDS = -2282.95063292
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.15264542 eV
energy without entropy = -116.12164825 energy(sigma->0) = -116.14231303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.2901578E+03 (-0.2863190E+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 = 23680.07810695
-Hartree energ DENC = -35161.29490758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18285077
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02460861
eigenvalues EBANDS = -2573.11481165
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.31043559 eV
energy without entropy = -406.28582698 energy(sigma->0) = -406.30223272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3717
total energy-change (2. order) :-0.1306789E+02 (-0.1301321E+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 = 23680.07810695
-Hartree energ DENC = -35161.29490758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18285077
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02467346
eigenvalues EBANDS = -2586.18264163
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.37833042 eV
energy without entropy = -419.35365696 energy(sigma->0) = -419.37010594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.4846994E+00 (-0.4844650E+00)
number of electron 299.0000195 magnetization 0.5168823
augmentation part -2.3364838 magnetization -0.6935094
Broyden mixing:
rms(total) = 0.40738E+01 rms(broyden)= 0.40713E+01
rms(prec ) = 0.42218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35161.29490758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18285077
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02478065
eigenvalues EBANDS = -2586.66723382
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.86302980 eV
energy without entropy = -419.83824915 energy(sigma->0) = -419.85476958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3780
total energy-change (2. order) : 0.3001262E+02 (-0.1249144E+02)
number of electron 299.0000175 magnetization 0.6037960
augmentation part -3.9035909 magnetization -0.7712960
Broyden mixing:
rms(total) = 0.24138E+01 rms(broyden)= 0.24131E+01
rms(prec ) = 0.24396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35506.34038584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.22727582
PAW double counting = 16581.43775316 -15911.13373700
entropy T*S EENTRO = -0.01031591
eigenvalues EBANDS = -2231.31472768
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.85040661 eV
energy without entropy = -389.84009070 energy(sigma->0) = -389.84696798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.3297443E+01 (-0.1827107E+01)
number of electron 299.0000176 magnetization 0.7074353
augmentation part -4.4707976 magnetization -0.7666246
Broyden mixing:
rms(total) = 0.11200E+01 rms(broyden)= 0.11198E+01
rms(prec ) = 0.11426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
1.1746 1.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35576.07341601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.00704275
PAW double counting = 24005.29497570 -23336.26936735
entropy T*S EENTRO = -0.01874555
eigenvalues EBANDS = -2166.37206954
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14784918 eV
energy without entropy = -393.12910362 energy(sigma->0) = -393.14160066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) : 0.5309481E+00 (-0.2653552E+00)
number of electron 299.0000178 magnetization 0.8520981
augmentation part -4.2673063 magnetization -0.6840169
Broyden mixing:
rms(total) = 0.52304E+00 rms(broyden)= 0.52299E+00
rms(prec ) = 0.53437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.1125 1.0204 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35599.10954299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.65185690
PAW double counting = 27081.49097545 -26412.57098835
entropy T*S EENTRO = -0.02340005
eigenvalues EBANDS = -2144.33953284
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.61690105 eV
energy without entropy = -392.59350100 energy(sigma->0) = -392.60910103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) :-0.3315986E+00 (-0.1049365E+00)
number of electron 299.0000177 magnetization 0.9347559
augmentation part -4.1877281 magnetization -0.7751843
Broyden mixing:
rms(total) = 0.15289E+00 rms(broyden)= 0.15287E+00
rms(prec ) = 0.16583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
2.4889 1.0499 1.0499 0.7329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35648.96924528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.87764507
PAW double counting = 29404.25467107 -28736.04676758
entropy T*S EENTRO = -0.01575877
eigenvalues EBANDS = -2097.33277498
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.94849962 eV
energy without entropy = -392.93274085 energy(sigma->0) = -392.94324670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.3080547E+00 (-0.5946769E-01)
number of electron 299.0000177 magnetization 0.9895580
augmentation part -4.2160276 magnetization -0.6350292
Broyden mixing:
rms(total) = 0.89050E-01 rms(broyden)= 0.89028E-01
rms(prec ) = 0.97966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
2.5334 1.0726 1.0726 0.8568 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35668.46237470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.40865216
PAW double counting = 29864.19111551 -29196.01773540
entropy T*S EENTRO = -0.02274661
eigenvalues EBANDS = -2078.63719615
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.25655436 eV
energy without entropy = -393.23380775 energy(sigma->0) = -393.24897215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) :-0.8015939E-01 (-0.1031729E-01)
number of electron 299.0000177 magnetization 1.0629482
augmentation part -4.2292110 magnetization -0.6244784
Broyden mixing:
rms(total) = 0.60094E-01 rms(broyden)= 0.60080E-01
rms(prec ) = 0.63530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
2.5706 1.2764 0.9362 0.9362 0.8695 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35670.73879364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.46467648
PAW double counting = 29864.49278129 -29196.30666837
entropy T*S EENTRO = -0.01677158
eigenvalues EBANDS = -2076.51566876
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.33671374 eV
energy without entropy = -393.31994216 energy(sigma->0) = -393.33112321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.6616601E-01 (-0.1034684E-01)
number of electron 299.0000178 magnetization 1.1493346
augmentation part -4.2282652 magnetization -0.5600293
Broyden mixing:
rms(total) = 0.37726E-01 rms(broyden)= 0.37715E-01
rms(prec ) = 0.40390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
2.5776 1.8410 0.9770 0.9770 0.8540 0.8540 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35674.71688654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.44089172
PAW double counting = 29803.54275162 -29135.30000661
entropy T*S EENTRO = -0.01622230
eigenvalues EBANDS = -2072.63713848
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.40287975 eV
energy without entropy = -393.38665745 energy(sigma->0) = -393.39747231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) :-0.4673922E-01 (-0.2344168E-02)
number of electron 299.0000178 magnetization 1.2269433
augmentation part -4.2216515 magnetization -0.5098054
Broyden mixing:
rms(total) = 0.21359E-01 rms(broyden)= 0.21350E-01
rms(prec ) = 0.23722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
2.6158 2.2408 0.9754 0.9754 0.9702 0.9702 0.6774 0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35678.37159446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.42657638
PAW double counting = 29725.71191141 -29057.42421702
entropy T*S EENTRO = -0.01447477
eigenvalues EBANDS = -2069.06155135
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.44961897 eV
energy without entropy = -393.43514419 energy(sigma->0) = -393.44479404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.3381607E-01 (-0.8674545E-03)
number of electron 299.0000177 magnetization 1.2917595
augmentation part -4.2190334 magnetization -0.4707967
Broyden mixing:
rms(total) = 0.15650E-01 rms(broyden)= 0.15644E-01
rms(prec ) = 0.17380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.5556 2.5556 0.9844 0.9844 1.0448 1.0448 0.7035 0.6762 0.5537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35681.44822350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.43939632
PAW double counting = 29694.86542915 -29026.55990152
entropy T*S EENTRO = -0.01283196
eigenvalues EBANDS = -2066.05103436
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.48343504 eV
energy without entropy = -393.47060308 energy(sigma->0) = -393.47915772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.2405836E-01 (-0.3451168E-03)
number of electron 299.0000178 magnetization 1.3766781
augmentation part -4.2190182 magnetization -0.4101849
Broyden mixing:
rms(total) = 0.13272E-01 rms(broyden)= 0.13270E-01
rms(prec ) = 0.14626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
2.7060 2.7060 1.5121 0.9341 0.9341 0.9737 0.9737 0.7618 0.5467 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35683.35569399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.43746841
PAW double counting = 29680.88615426 -29012.57618596
entropy T*S EENTRO = -0.01134557
eigenvalues EBANDS = -2064.17162138
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.50749339 eV
energy without entropy = -393.49614782 energy(sigma->0) = -393.50371154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.2979908E-01 (-0.4185441E-03)
number of electron 299.0000178 magnetization 1.4980353
augmentation part -4.2190146 magnetization -0.3160022
Broyden mixing:
rms(total) = 0.11066E-01 rms(broyden)= 0.11065E-01
rms(prec ) = 0.11919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
3.5717 2.4830 2.1089 0.9476 0.9476 0.9633 0.9633 0.9283 0.8704 0.5512
0.6006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35685.67136894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.44222130
PAW double counting = 29679.67716705 -29011.36756597
entropy T*S EENTRO = -0.00967906
eigenvalues EBANDS = -2061.89179769
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.53729248 eV
energy without entropy = -393.52761342 energy(sigma->0) = -393.53406612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) :-0.4082400E-01 (-0.5764081E-03)
number of electron 299.0000178 magnetization 1.6091692
augmentation part -4.2185474 magnetization -0.2413206
Broyden mixing:
rms(total) = 0.91543E-02 rms(broyden)= 0.91529E-02
rms(prec ) = 0.95448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
4.9801 2.3982 2.3982 1.3854 0.9982 0.9982 0.9015 0.9015 0.7692 0.7692
0.6230 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35688.36696298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.43923616
PAW double counting = 29685.87281870 -29017.56439346
entropy T*S EENTRO = -0.00716452
eigenvalues EBANDS = -2059.23538121
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.57811648 eV
energy without entropy = -393.57095195 energy(sigma->0) = -393.57572830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.2961675E-01 (-0.3485648E-03)
number of electron 299.0000178 magnetization 1.7039755
augmentation part -4.2181792 magnetization -0.1742716
Broyden mixing:
rms(total) = 0.72508E-02 rms(broyden)= 0.72498E-02
rms(prec ) = 0.74320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
6.3932 2.4696 2.4696 1.5886 0.9442 0.9442 1.0167 1.0167 0.8764 0.8764
0.5484 0.6865 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35690.14961074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.42403516
PAW double counting = 29688.33889785 -29020.03055058
entropy T*S EENTRO = -0.00509887
eigenvalues EBANDS = -2057.46913688
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.60773323 eV
energy without entropy = -393.60263436 energy(sigma->0) = -393.60603360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.1876014E-01 (-0.2150247E-03)
number of electron 299.0000178 magnetization 1.7686829
augmentation part -4.2186127 magnetization -0.1278783
Broyden mixing:
rms(total) = 0.61852E-02 rms(broyden)= 0.61839E-02
rms(prec ) = 0.63379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
7.4208 2.6325 2.6325 1.6934 1.2401 0.9752 0.9752 0.8854 0.8854 0.9179
0.8055 0.5461 0.6627 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35691.21098915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.41516601
PAW double counting = 29693.61979612 -29025.31343922
entropy T*S EENTRO = -0.00366305
eigenvalues EBANDS = -2056.41709493
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62649337 eV
energy without entropy = -393.62283032 energy(sigma->0) = -393.62527235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3564
total energy-change (2. order) :-0.1229920E-01 (-0.8627833E-04)
number of electron 299.0000178 magnetization 1.8129173
augmentation part -4.2187176 magnetization -0.0937283
Broyden mixing:
rms(total) = 0.52599E-02 rms(broyden)= 0.52592E-02
rms(prec ) = 0.54105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6682
8.1671 2.7085 2.7085 2.0365 0.9251 0.9251 1.0498 1.0498 1.0660 0.9422
0.8238 0.8238 0.5472 0.6244 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35691.49441227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.40248670
PAW double counting = 29696.49584902 -29028.19043506
entropy T*S EENTRO = -0.00286519
eigenvalues EBANDS = -2056.13314661
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.63879257 eV
energy without entropy = -393.63592738 energy(sigma->0) = -393.63783751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) :-0.6846155E-02 (-0.4156473E-04)
number of electron 299.0000178 magnetization 1.8474527
augmentation part -4.2180575 magnetization -0.0644520
Broyden mixing:
rms(total) = 0.39234E-02 rms(broyden)= 0.39226E-02
rms(prec ) = 0.40624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6998
9.0008 2.6894 2.6894 2.4473 1.2270 0.9832 0.9832 1.0134 1.0134 0.8897
0.8897 0.7862 0.7862 0.5479 0.6251 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35691.53394594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.38916120
PAW double counting = 29692.72062736 -29024.41350116
entropy T*S EENTRO = -0.00250144
eigenvalues EBANDS = -2056.08920959
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.64563873 eV
energy without entropy = -393.64313728 energy(sigma->0) = -393.64480491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) :-0.4129312E-02 (-0.2533357E-04)
number of electron 299.0000178 magnetization 1.8755520
augmentation part -4.2175283 magnetization -0.0394555
Broyden mixing:
rms(total) = 0.31025E-02 rms(broyden)= 0.31018E-02
rms(prec ) = 0.32201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
9.6606 3.4256 2.5143 2.5143 1.4498 0.9074 0.9074 0.9912 0.9912 0.9997
0.9997 0.8679 0.8679 0.7493 0.5477 0.6203 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35691.44276700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.38201942
PAW double counting = 29690.76154347 -29022.45338597
entropy T*S EENTRO = -0.00227797
eigenvalues EBANDS = -2056.17863083
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.64976804 eV
energy without entropy = -393.64749007 energy(sigma->0) = -393.64900872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) :-0.2722116E-02 (-0.1600485E-04)
number of electron 299.0000178 magnetization 1.8951730
augmentation part -4.2177025 magnetization -0.0217462
Broyden mixing:
rms(total) = 0.24671E-02 rms(broyden)= 0.24667E-02
rms(prec ) = 0.25868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7784
10.4369 3.8284 2.4633 2.4633 1.6310 0.9851 0.9851 1.1098 1.0387 1.0387
0.8912 0.8912 0.8681 0.8681 0.7318 0.5474 0.6170 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23680.07810695
-Hartree energ DENC = -35691.23213702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.37710561
PAW double counting = 29692.21219518 -29023.90446611
entropy T*S EENTRO = -0.00212571
eigenvalues EBANDS = -2056.38679295
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.65249015 eV
energy without entropy = -393.65036445 energy(sigma->0) = -393.65178159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------