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 0.074- 3 2.32 12 2.37 22 2.39 18 2.41
2 0.012 0.543 0.432- 43 1.69 23 2.34 4 2.35 11 2.37
3 0.274 0.464 0.193- 1 2.32 10 2.33 4 2.35 20 2.38
4 0.266 0.542 0.311- 44 1.73 21 2.34 2 2.35 3 2.35
5 0.005 0.239 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.255 0.239 0.316- 50 1.73 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 2.37 13 2.38
12 0.020 0.541 0.955- 45 1.70 14 2.31 1 2.37 33 2.37
13 0.259 0.470 0.690- 30 2.38 11 2.38 19 2.46 14 2.47
14 0.243 0.551 0.813- 41 1.77 12 2.31 31 2.34 13 2.47
15 0.255 0.239 0.816- 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 2.50
21 0.518 0.544 0.433- 42 1.74 4 2.34 23 2.34 30 2.39
22 0.757 0.463 0.191- 29 2.32 23 2.32 1 2.39 20 2.39
23 0.765 0.541 0.306- 46 1.71 22 2.32 2 2.34 21 2.34
24 0.505 0.239 0.431- 6 2.29 25 2.29
25 0.755 0.239 0.316- 52 1.70 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 2.39
29 0.755 0.388 0.312- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.508 0.466 0.559- 32 2.34 13 2.38 21 2.39 28 2.39
31 0.491 0.554 0.939- 47 1.69 14 2.34 33 2.38 20 2.50
32 0.763 0.465 0.678- 11 2.34 30 2.34 33 2.42 38 2.44
33 0.757 0.530 0.841- 48 1.74 12 2.37 31 2.38 32 2.42
34 0.505 0.239 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.755 0.239 0.816- 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 0.103 0.668 0.789- 41 1.64 55 2.03 57 2.04 59 2.06
40 0.515 0.666 0.483- 42 1.62 75 1.88 58 2.02 56 2.03
41 0.183 0.612 0.741- 39 1.64 14 1.77
42 0.524 0.603 0.513- 40 1.62 21 1.74
43 0.993 0.597 0.522- 60 0.98 2 1.69
44 0.276 0.597 0.215- 61 1.03 4 1.73
45 0.032 0.593 0.053- 62 1.02 12 1.70
46 0.772 0.592 0.203- 63 1.00 23 1.71
47 0.514 0.605 0.037- 64 1.01 31 1.69
48 0.712 0.475 0.932- 65 1.01 33 1.74 20 2.02
49 0.989 0.185 0.529- 68 0.97 5 1.73
50 0.250 0.184 0.220- 69 0.98 6 1.73
51 0.186 0.179 0.789- 70 0.99 15 1.64
52 0.784 0.184 0.229- 71 0.99 25 1.70
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 0.691 0.365- 40 2.03
57 0.854 0.663 0.853- 39 2.04
58 0.530 0.706 0.643- 40 2.02
59 0.081 0.720 0.645- 39 2.06
60 0.073 0.599 0.593- 43 0.98
61 0.176 0.597 0.152- 44 1.03
62 0.927 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 1.01
66 0.205 0.678 0.458- 75 1.04
67 0.294 0.664 0.323- 75 1.06
68 0.001 0.150 0.490- 49 0.97
69 0.132 0.175 0.193- 50 0.98
70 0.059 0.174 0.773- 51 0.99
71 0.701 0.180 0.160- 52 0.99
72 0.415 0.182 0.086- 53 0.99
73 0.860 0.184 0.664- 54 1.00
74 0.289 0.742 0.362-
75 0.311 0.688 0.402- 66 1.04 67 1.06 40 1.88
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)
0.021731020 0.462150920 0.074491040
0.012107530 0.543336020 0.432144550
0.273764570 0.464335310 0.193035790
0.265586370 0.542422410 0.310854900
0.005443240 0.238580140 0.431473760
0.255443240 0.238580140 0.316488360
0.005443240 0.311497500 0.062090900
0.255443240 0.311497500 0.185871220
0.005443240 0.388001630 0.435703350
0.255443240 0.388001630 0.312258770
0.013698000 0.465930460 0.555082190
0.019768120 0.540614310 0.955093840
0.258516120 0.469568000 0.689769110
0.242656200 0.551457570 0.813470140
0.255443240 0.238580140 0.816488360
0.005443240 0.311497500 0.562090900
0.255443240 0.311497500 0.685871220
0.005443240 0.388001630 0.935703350
0.255443240 0.388001630 0.812258770
0.512773040 0.468162690 0.053117180
0.517777120 0.543613480 0.433128320
0.756713050 0.463307890 0.190599190
0.765023000 0.540584580 0.305869340
0.505443240 0.238580140 0.431473760
0.755443240 0.238580140 0.316488360
0.505443240 0.311497500 0.062090900
0.755443240 0.311497500 0.185871220
0.505443240 0.388001630 0.435703350
0.755443240 0.388001630 0.312258770
0.507671440 0.466357900 0.559319340
0.491093180 0.553751900 0.939357170
0.763037520 0.465268260 0.678443120
0.757437090 0.530438020 0.841208960
0.505443240 0.238580140 0.931473760
0.755443240 0.238580140 0.816488360
0.755443240 0.311497500 0.685871220
0.505443240 0.388001630 0.935703350
0.755443240 0.388001630 0.812258770
0.103414600 0.668068820 0.789202350
0.515276200 0.665600540 0.482930020
0.182641180 0.611575690 0.741430080
0.524443560 0.603173270 0.513394030
0.993390380 0.597339430 0.522374130
0.276131490 0.596762870 0.215138470
0.031994420 0.593036310 0.052623540
0.772324350 0.591655500 0.203458330
0.513974820 0.605191820 0.037358700
0.711540200 0.475428890 0.931820480
0.989442470 0.184846760 0.528977160
0.249651840 0.184458970 0.219664740
0.185692610 0.178524350 0.788924330
0.783794460 0.183640350 0.228654940
0.515292390 0.185965980 0.028878320
0.822934650 0.182144790 0.752109390
0.257496090 0.701201740 0.920879310
0.702938700 0.690943000 0.365172980
0.853683380 0.662942460 0.852721700
0.529632220 0.706054660 0.643026340
0.081273070 0.720246170 0.644738150
0.073185700 0.599365940 0.593332670
0.176238710 0.596621710 0.151642210
0.926678830 0.595375290 0.110142380
0.671498130 0.596881250 0.145678080
0.420539820 0.605948350 0.102737560
0.815717180 0.452423240 0.948667030
0.204793970 0.678344430 0.458440330
0.294141020 0.663783410 0.323459240
0.000667680 0.150433490 0.489735740
0.131832290 0.174602510 0.193499250
0.059400670 0.173550770 0.773480960
0.700610550 0.179663420 0.159535130
0.414970700 0.182166310 0.086045170
0.860045000 0.184077260 0.663589040
0.288995780 0.742116640 0.362439000
0.310612790 0.687986740 0.402116940
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)
0.02173102 0.46215092 0.07449104
0.01210753 0.54333602 0.43214455
0.27376457 0.46433531 0.19303579
0.26558637 0.54242241 0.31085490
0.00544324 0.23858014 0.43147376
0.25544324 0.23858014 0.31648836
0.00544324 0.31149750 0.06209090
0.25544324 0.31149750 0.18587122
0.00544324 0.38800163 0.43570335
0.25544324 0.38800163 0.31225877
0.01369800 0.46593046 0.55508219
0.01976812 0.54061431 0.95509384
0.25851612 0.46956800 0.68976911
0.24265620 0.55145757 0.81347014
0.25544324 0.23858014 0.81648836
0.00544324 0.31149750 0.56209090
0.25544324 0.31149750 0.68587122
0.00544324 0.38800163 0.93570335
0.25544324 0.38800163 0.81225877
0.51277304 0.46816269 0.05311718
0.51777712 0.54361348 0.43312832
0.75671305 0.46330789 0.19059919
0.76502300 0.54058458 0.30586934
0.50544324 0.23858014 0.43147376
0.75544324 0.23858014 0.31648836
0.50544324 0.31149750 0.06209090
0.75544324 0.31149750 0.18587122
0.50544324 0.38800163 0.43570335
0.75544324 0.38800163 0.31225877
0.50767144 0.46635790 0.55931934
0.49109318 0.55375190 0.93935717
0.76303752 0.46526826 0.67844312
0.75743709 0.53043802 0.84120896
0.50544324 0.23858014 0.93147376
0.75544324 0.23858014 0.81648836
0.75544324 0.31149750 0.68587122
0.50544324 0.38800163 0.93570335
0.75544324 0.38800163 0.81225877
0.10341460 0.66806882 0.78920235
0.51527620 0.66560054 0.48293002
0.18264118 0.61157569 0.74143008
0.52444356 0.60317327 0.51339403
0.99339038 0.59733943 0.52237413
0.27613149 0.59676287 0.21513847
0.03199442 0.59303631 0.05262354
0.77232435 0.59165550 0.20345833
0.51397482 0.60519182 0.03735870
0.71154020 0.47542889 0.93182048
0.98944247 0.18484676 0.52897716
0.24965184 0.18445897 0.21966474
0.18569261 0.17852435 0.78892433
0.78379446 0.18364035 0.22865494
0.51529239 0.18596598 0.02887832
0.82293465 0.18214479 0.75210939
0.25749609 0.70120174 0.92087931
0.70293870 0.69094300 0.36517298
0.85368338 0.66294246 0.85272170
0.52963222 0.70605466 0.64302634
0.08127307 0.72024617 0.64473815
0.07318570 0.59936594 0.59333267
0.17623871 0.59662171 0.15164221
0.92667883 0.59537529 0.11014238
0.67149813 0.59688125 0.14567808
0.42053982 0.60594835 0.10273756
0.81571718 0.45242324 0.94866703
0.20479397 0.67834443 0.45844033
0.29414102 0.66378341 0.32345924
0.00066768 0.15043349 0.48973574
0.13183229 0.17460251 0.19349925
0.05940067 0.17355077 0.77348096
0.70061055 0.17966342 0.15953513
0.41497070 0.18216631 0.08604517
0.86004500 0.18407726 0.66358904
0.28899578 0.74211664 0.36243900
0.31061279 0.68798674 0.40211694
position of ions in cartesian coordinates (Angst):
0.16652698 11.70452663 0.80727877
0.09278121 13.76063671 4.68326285
2.09788528 11.75984893 2.09197905
2.03521491 13.73749844 3.36881537
0.04171209 6.04232834 4.67599332
1.95748709 6.04232834 3.42986664
0.04171209 7.88904798 0.67289523
1.95748709 7.88904798 2.01433474
0.04171209 9.82660688 4.72183049
1.95748709 9.82660688 3.38402948
0.10496914 11.80024802 6.01557001
0.15148508 13.69170614 10.35060027
1.98103488 11.89237308 7.47520719
1.85949873 13.96632471 8.81578741
1.95748709 6.04232834 8.84849664
0.04171209 7.88904798 6.09152523
1.95748709 7.88904798 7.43296474
0.04171209 9.82660688 10.14046049
1.95748709 9.82660688 8.80265948
3.92943108 11.85678192 0.57564469
3.96777785 13.76766372 4.69392422
5.79876777 11.73382828 2.06557298
5.86244775 13.69095319 3.31478556
3.87326209 6.04232834 4.67599332
5.78903709 6.04232834 3.42986664
3.87326209 7.88904798 0.67289523
5.78903709 7.88904798 2.01433474
3.87326209 9.82660688 4.72183049
5.78903709 9.82660688 3.38402948
3.89033701 11.81107345 6.06148911
3.76329615 14.02443137 10.18005788
5.84723282 11.78347701 7.35246449
5.80431616 13.43397938 9.11640021
3.87326209 6.04232834 10.09462332
5.78903709 6.04232834 8.84849664
5.78903709 7.88904798 7.43296474
3.87326209 9.82660688 10.14046049
5.78903709 9.82660688 8.80265948
0.79247642 16.91964455 8.55279106
3.94861305 16.85713240 5.23363819
1.39959763 15.48888824 8.03507055
4.01886344 15.27608687 5.56378459
7.61244982 15.12833787 5.66110426
2.11602322 15.11373580 2.33151154
0.24517644 15.01935619 0.57029499
5.91839873 14.98438552 2.20493082
3.93864044 15.32720907 0.40486595
5.45260371 12.04080715 10.09838082
7.58219659 4.68146601 5.73266302
1.91310702 4.67164477 2.38056390
1.42298104 4.52134339 8.54977808
6.00629533 4.65091223 2.47799304
3.94873711 4.70981160 0.31296186
6.30623052 4.61303538 8.15080501
1.97321829 17.75877551 9.97980851
5.38668955 17.49896061 3.95747453
6.54186111 16.78981333 9.24116677
4.05862467 17.88168153 6.96864363
0.62280366 18.24109855 6.98719496
0.56082934 15.17966167 6.43010041
1.35053486 15.11016075 1.64338606
7.10123254 15.07859367 1.19364161
5.14575732 15.11673391 1.57875123
3.22263869 15.34636910 1.11339365
6.25092232 11.45816146 10.28095126
1.56935667 17.17988670 4.96823705
2.25403205 16.81111140 3.50541188
0.00511650 3.80990865 5.30739355
1.01024402 4.42201809 2.09700168
0.45519327 4.39538151 8.38241427
5.36884871 4.55019171 1.72892368
3.17996197 4.61358040 0.93249388
6.59061084 4.66197750 7.19148696
2.21460356 18.79499445 3.92784568
2.38025687 17.42408977 4.35784583
--------------------------------------------------------------------------------------------------------
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 477776. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8408. 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 2352
Maximum index for augmentation-charges 1517 (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) : 0.1797800E+04 (-0.1021117E+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 = 23465.15692530
-Hartree energ DENC = -34952.91442116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.15419367
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00463643
eigenvalues EBANDS = -362.45478630
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1797.80020960 eV
energy without entropy = 1797.80484603 energy(sigma->0) = 1797.80175508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.1915469E+04 (-0.1836974E+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 = 23465.15692530
-Hartree energ DENC = -34952.91442116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.15419367
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04391811
eigenvalues EBANDS = -2277.97231288
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.66876243 eV
energy without entropy = -117.71268054 energy(sigma->0) = -117.68340180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.2896733E+03 (-0.2859764E+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 = 23465.15692530
-Hartree energ DENC = -34952.91442116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.15419367
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04688294
eigenvalues EBANDS = -2567.64854156
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.34202629 eV
energy without entropy = -407.38890923 energy(sigma->0) = -407.35765394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) :-0.1309631E+02 (-0.1304155E+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 = 23465.15692530
-Hartree energ DENC = -34952.91442116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.15419367
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04998949
eigenvalues EBANDS = -2580.74795313
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.43833131 eV
energy without entropy = -420.48832080 energy(sigma->0) = -420.45499447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) :-0.4606527E+00 (-0.4603772E+00)
number of electron 299.0000097 magnetization 0.4041975
augmentation part -2.4610148 magnetization 0.3989488
Broyden mixing:
rms(total) = 0.40031E+01 rms(broyden)= 0.40007E+01
rms(prec ) = 0.41512E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -34952.91442116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.15419367
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.05012946
eigenvalues EBANDS = -2581.20874576
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.89898397 eV
energy without entropy = -420.94911343 energy(sigma->0) = -420.91569379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) : 0.2580737E+02 (-0.1048140E+02)
number of electron 299.0000093 magnetization 0.3648805
augmentation part -4.0206374 magnetization 0.3491121
Broyden mixing:
rms(total) = 0.23552E+01 rms(broyden)= 0.23544E+01
rms(prec ) = 0.23867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
1.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35308.51408418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.07862971
PAW double counting = 16525.66346073 -15855.59090548
entropy T*S EENTRO = 0.06346504
eigenvalues EBANDS = -2215.15473041
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.09161539 eV
energy without entropy = -395.15508043 energy(sigma->0) = -395.11277041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) : 0.3905559E+00 (-0.1474140E+01)
number of electron 299.0000094 magnetization 0.3237196
augmentation part -4.5349858 magnetization 0.2912423
Broyden mixing:
rms(total) = 0.10881E+01 rms(broyden)= 0.10879E+01
rms(prec ) = 0.11169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
1.2092 1.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35389.70721355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.10807346
PAW double counting = 23700.80173200 -23031.72249755
entropy T*S EENTRO = 0.06740984
eigenvalues EBANDS = -2137.61111289
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.70105950 eV
energy without entropy = -394.76846934 energy(sigma->0) = -394.72352945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) : 0.1310693E+00 (-0.7805245E+00)
number of electron 299.0000100 magnetization 0.3129640
augmentation part -4.2350705 magnetization 0.2235101
Broyden mixing:
rms(total) = 0.88945E+00 rms(broyden)= 0.88860E+00
rms(prec ) = 0.10714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
1.5554 0.8808 0.6811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35427.01609904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.91910435
PAW double counting = 26904.41998986 -26235.55633140
entropy T*S EENTRO = -0.03052468
eigenvalues EBANDS = -2101.66867851
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.56999023 eV
energy without entropy = -394.53946555 energy(sigma->0) = -394.55981533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3834
total energy-change (2. order) : 0.7133116E-01 (-0.2733730E+01)
number of electron 299.0000094 magnetization 0.2682547
augmentation part -4.2630935 magnetization 0.2528885
Broyden mixing:
rms(total) = 0.46279E+00 rms(broyden)= 0.46197E+00
rms(prec ) = 0.50649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.3608 1.0013 1.0013 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35430.85315877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.01898001
PAW double counting = 27472.11676486 -26803.33870496
entropy T*S EENTRO = 0.06109878
eigenvalues EBANDS = -2098.86618818
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49865907 eV
energy without entropy = -394.55975785 energy(sigma->0) = -394.51902533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3546
total energy-change (2. order) : 0.5961032E-01 (-0.1718165E+00)
number of electron 299.0000094 magnetization 0.2462202
augmentation part -4.2901851 magnetization 0.2243459
Broyden mixing:
rms(total) = 0.24652E+00 rms(broyden)= 0.24642E+00
rms(prec ) = 0.29556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
2.5610 1.0440 1.0440 0.6483 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35469.42567297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.07357367
PAW double counting = 29599.52616900 -28931.24306585
entropy T*S EENTRO = 0.06550432
eigenvalues EBANDS = -2062.79810611
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.43904875 eV
energy without entropy = -394.50455307 energy(sigma->0) = -394.46088352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) : 0.1014888E+00 (-0.3076006E-01)
number of electron 299.0000094 magnetization 0.2212667
augmentation part -4.3164212 magnetization 0.2028752
Broyden mixing:
rms(total) = 0.19403E+00 rms(broyden)= 0.19402E+00
rms(prec ) = 0.24796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.4935 1.4698 0.8413 0.8413 0.8484 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35484.26273462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.49398803
PAW double counting = 29856.05395938 -29187.77789257
entropy T*S EENTRO = 0.06293509
eigenvalues EBANDS = -2048.27036445
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.33755994 eV
energy without entropy = -394.40049503 energy(sigma->0) = -394.35853831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) : 0.1364843E+00 (-0.1157411E-01)
number of electron 299.0000094 magnetization 0.2051031
augmentation part -4.3002359 magnetization 0.1824632
Broyden mixing:
rms(total) = 0.14806E+00 rms(broyden)= 0.14805E+00
rms(prec ) = 0.19760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
2.5262 1.4887 1.1443 0.8886 0.8886 0.3416 0.5977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35488.43671373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.30233826
PAW double counting = 29567.31905515 -28898.92512419
entropy T*S EENTRO = 0.06139685
eigenvalues EBANDS = -2043.88457719
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.20107566 eV
energy without entropy = -394.26247251 energy(sigma->0) = -394.22154128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3717
total energy-change (2. order) : 0.7822204E-01 (-0.4889159E-02)
number of electron 299.0000094 magnetization 0.1947472
augmentation part -4.2897765 magnetization 0.1682640
Broyden mixing:
rms(total) = 0.13351E+00 rms(broyden)= 0.13350E+00
rms(prec ) = 0.18027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.5170 1.4795 1.1488 0.9141 0.9141 0.3379 0.6960 0.6960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35494.94670258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.35468508
PAW double counting = 29506.72112860 -28838.31382371
entropy T*S EENTRO = 0.06468830
eigenvalues EBANDS = -2037.36537852
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.12285363 eV
energy without entropy = -394.18754192 energy(sigma->0) = -394.14441639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) : 0.5891373E-01 (-0.1365318E-02)
number of electron 299.0000094 magnetization 0.1813480
augmentation part -4.2880722 magnetization 0.1543961
Broyden mixing:
rms(total) = 0.11743E+00 rms(broyden)= 0.11743E+00
rms(prec ) = 0.15937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
2.5465 1.6491 1.1813 1.1813 0.9185 0.9185 0.3394 0.7830 0.5930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35499.84434439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.38423639
PAW double counting = 29480.78136689 -28812.37263155
entropy T*S EENTRO = 0.06267539
eigenvalues EBANDS = -2032.43779182
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.06393989 eV
energy without entropy = -394.12661528 energy(sigma->0) = -394.08483169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4788
total energy-change (2. order) : 0.4421281E-01 (-0.5283718E-02)
number of electron 299.0000095 magnetization 0.1700174
augmentation part -4.2765832 magnetization 0.1177130
Broyden mixing:
rms(total) = 0.34458E-01 rms(broyden)= 0.34268E-01
rms(prec ) = 0.40798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
2.6149 1.7540 1.1322 1.1322 0.9928 0.9928 0.3393 0.6283 0.5928 0.5928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35505.95402015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.42088338
PAW double counting = 29470.48519964 -28802.07362547
entropy T*S EENTRO = -0.00152490
eigenvalues EBANDS = -2026.25918876
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.01972708 eV
energy without entropy = -394.01820218 energy(sigma->0) = -394.01921878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.5126927E-02 (-0.1346883E-02)
number of electron 299.0000095 magnetization 0.1703608
augmentation part -4.2783942 magnetization 0.0222618
Broyden mixing:
rms(total) = 0.50711E-01 rms(broyden)= 0.50690E-01
rms(prec ) = 0.62958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
2.6341 1.7373 1.1410 1.1410 1.0065 1.0065 0.3394 0.6228 0.6573 0.6573
0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35508.97973326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.50584947
PAW double counting = 29496.45839067 -28828.04311885
entropy T*S EENTRO = 0.01171989
eigenvalues EBANDS = -2023.34051111
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02485401 eV
energy without entropy = -394.03657389 energy(sigma->0) = -394.02876063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) :-0.1145377E-02 (-0.1524028E-03)
number of electron 299.0000095 magnetization 0.1649647
augmentation part -4.2816125 magnetization -0.0198188
Broyden mixing:
rms(total) = 0.53682E-01 rms(broyden)= 0.53676E-01
rms(prec ) = 0.64482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
2.6596 1.8102 1.2483 1.2483 1.0060 1.0060 0.7223 0.7223 0.3394 0.6366
0.5472 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35509.10589611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.50538393
PAW double counting = 29496.49315799 -28828.07716562
entropy T*S EENTRO = 0.01150383
eigenvalues EBANDS = -2023.21553260
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02599938 eV
energy without entropy = -394.03750321 energy(sigma->0) = -394.02983399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4500
total energy-change (2. order) : 0.3923547E-03 (-0.1650277E-03)
number of electron 299.0000095 magnetization 0.1407570
augmentation part -4.2845397 magnetization 0.0357975
Broyden mixing:
rms(total) = 0.53552E-01 rms(broyden)= 0.53541E-01
rms(prec ) = 0.71281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
2.7702 2.1755 1.5221 1.5221 0.9886 0.9886 0.8178 0.8178 0.3394 0.6641
0.5686 0.5686 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35509.90230692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.53016562
PAW double counting = 29514.34907943 -28845.93700927
entropy T*S EENTRO = 0.01756532
eigenvalues EBANDS = -2022.44565040
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02560703 eV
energy without entropy = -394.04317234 energy(sigma->0) = -394.03146213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) : 0.5333083E-02 (-0.7010427E-03)
number of electron 299.0000095 magnetization 0.1268152
augmentation part -4.2786302 magnetization 0.1028174
Broyden mixing:
rms(total) = 0.12124E-01 rms(broyden)= 0.11857E-01
rms(prec ) = 0.13267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.8151 2.3698 1.6565 1.6565 0.9907 0.9907 0.9333 0.9333 0.3394 0.6371
0.6371 0.6467 0.6467 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35514.25713007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.55523384
PAW double counting = 29507.68880413 -28839.26465487
entropy T*S EENTRO = -0.01402235
eigenvalues EBANDS = -2018.09105382
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02027395 eV
energy without entropy = -394.00625159 energy(sigma->0) = -394.01559983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3717
total energy-change (2. order) :-0.3090395E-02 (-0.3651393E-03)
number of electron 299.0000095 magnetization 0.1156516
augmentation part -4.2805812 magnetization 0.0759984
Broyden mixing:
rms(total) = 0.33772E-01 rms(broyden)= 0.33754E-01
rms(prec ) = 0.46497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
2.9116 2.4436 1.6143 1.6143 1.1239 1.0194 1.0194 0.8890 0.7617 0.7617
0.3394 0.6512 0.5896 0.5896 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35515.63451112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.55861901
PAW double counting = 29489.63408254 -28821.19951818
entropy T*S EENTRO = 0.00627127
eigenvalues EBANDS = -2016.75085705
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02336434 eV
energy without entropy = -394.02963561 energy(sigma->0) = -394.02545476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) : 0.1411324E-02 (-0.1901732E-03)
number of electron 299.0000095 magnetization 0.1000494
augmentation part -4.2769462 magnetization 0.0709406
Broyden mixing:
rms(total) = 0.10386E-01 rms(broyden)= 0.10347E-01
rms(prec ) = 0.14035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
2.8872 2.5408 1.6233 1.6233 1.3713 1.0966 1.0966 0.8241 0.8241 0.8863
0.3394 0.6050 0.6050 0.6531 0.6225 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23465.15692530
-Hartree energ DENC = -35517.34477018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.56388674
PAW double counting = 29484.14086670 -28815.70526854
entropy T*S EENTRO = -0.00862251
eigenvalues EBANDS = -2015.03059442
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02195302 eV
energy without entropy = -394.01333051 energy(sigma->0) = -394.01907885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------