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 2024.09.13 23:06:02
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 = 60
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 0.483 0.521 0.345- 11 2.63
2 0.939 0.707 0.358- 4 1.23 63 1.38
3 0.984 0.503 0.483- 32 2.17 23 2.53
4 0.972 0.705 0.469- 2 1.23 41 1.95
5 0.005 0.238 0.432- 6 2.29 25 2.29 16 2.33
6 0.255 0.238 0.317- 5 2.29 24 2.29 8 2.33
7 0.005 0.311 0.062- 53 2.03 27 2.34 8 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 16 2.37
10 0.255 0.388 0.312- 9 2.34 28 2.34 8 2.37
11 0.247 0.597 0.346- 40 2.23 1 2.63 23 2.66
12 0.078 0.597 0.053-
13 0.299 0.567 0.684- 32 2.21 40 2.23
14 0.142 0.705 0.718-
15 0.255 0.238 0.817- 44 1.36 73 1.66 54 1.69 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
19 0.255 0.388 0.812- 46 1.79 37 2.34 18 2.34 17 2.37
20 0.885 0.581 0.792- 33 1.28 48 1.69 32 2.08 30 2.23
21 0.593 0.145 0.519- 58 1.71 75 1.98 24 2.65
22 0.836 0.471 0.161- 66 1.67 23 2.36
23 0.071 0.514 0.259- 66 1.50 22 2.36 3 2.53 11 2.66
24 0.505 0.238 0.432- 6 2.29 25 2.29 21 2.65
25 0.755 0.238 0.317- 53 2.09 24 2.29 5 2.29 27 2.33
26 0.505 0.311 0.062- 50 2.09 34 2.33 8 2.34 27 2.34 37 2.37
27 0.755 0.311 0.186- 53 2.09 25 2.33 26 2.34 7 2.34 29 2.37
28 0.505 0.388 0.436- 10 2.34 29 2.34
29 0.755 0.388 0.312- 9 2.34 28 2.34 27 2.37
30 0.681 0.543 0.676- 33 2.01 20 2.23
31 0.566 0.706 0.847- 57 1.37 55 2.08
32 0.021 0.558 0.634- 20 2.08 3 2.17 13 2.21
33 0.759 0.611 0.758- 20 1.28 30 2.01
34 0.505 0.238 0.932- 71 1.36 50 1.61 15 2.29 35 2.29 26 2.33
35 0.755 0.238 0.817- 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
38 0.755 0.388 0.812- 18 2.34 37 2.34 36 2.37
39 0.872 0.829 0.781-
40 0.270 0.628 0.537- 11 2.23 13 2.23
41 0.797 0.667 0.564- 4 1.95
42 0.761 0.901 0.211-
43 0.257 0.775 0.213-
44 0.107 0.233 0.885- 15 1.36 54 1.45
45 0.867 0.677 0.898- 57 1.13 47 1.43
46 0.300 0.413 0.662- 61 1.13 19 1.79
47 0.889 0.678 0.029- 45 1.43 57 2.00
48 0.864 0.559 0.938- 20 1.69
49 0.210 0.177 0.554- 68 1.18
50 0.664 0.246 0.027- 71 0.77 52 1.22 34 1.61 26 2.09
51 0.335 0.142 0.936-
52 0.722 0.206 0.075- 72 1.07 50 1.22
53 0.959 0.257 0.197- 7 2.03 27 2.09 25 2.09
54 0.079 0.202 0.775- 73 1.19 44 1.45 15 1.69
55 0.344 0.672 0.923- 31 2.08
56 0.228 0.134 0.376- 58 1.81
57 0.732 0.695 0.886- 45 1.13 31 1.37 47 2.00
58 0.462 0.140 0.392- 75 1.50 21 1.71 56 1.81
59 0.593 0.856 0.626-
60 0.412 0.648 0.099-
61 0.329 0.379 0.599- 46 1.13
62 0.775 0.631 0.999-
63 0.918 0.735 0.250- 2 1.38
64 0.653 0.598 0.971-
65 0.954 0.508 0.980-
66 0.951 0.470 0.292- 23 1.50 22 1.67
67 0.470 0.217 0.628-
68 0.325 0.156 0.500- 49 1.18
69 0.507 0.227 0.246-
70 0.274 0.188 0.674-
71 0.672 0.230 0.968- 50 0.77 34 1.36
72 0.646 0.179 0.022- 52 1.07
73 0.117 0.233 0.699- 54 1.19 15 1.66
74 0.957 0.820 0.497-
75 0.629 0.114 0.353- 58 1.50 21 1.98
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.483311960 0.521134970 0.345392670
0.938742230 0.707208220 0.358039360
0.983912880 0.502954140 0.482912180
0.972189940 0.704760680 0.468569970
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
0.247184200 0.596665060 0.346109580
0.078463310 0.596592870 0.052739160
0.298546740 0.566762510 0.683507720
0.142397700 0.705170000 0.718162920
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
0.885464980 0.580992530 0.791798160
0.592563760 0.144574490 0.519319300
0.835641450 0.471440790 0.161158880
0.070598120 0.514396880 0.259405210
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
0.680717760 0.543262470 0.675786370
0.566307870 0.706483220 0.847463450
0.020616700 0.557789950 0.634109990
0.759376470 0.610552370 0.757505160
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
0.871642490 0.828639490 0.781191680
0.270117030 0.628052460 0.537304190
0.797325320 0.666801150 0.564035080
0.760916240 0.901260100 0.211321540
0.257282860 0.774591720 0.213241220
0.106811740 0.233308350 0.884726660
0.867108930 0.677006960 0.897847610
0.300277970 0.413177400 0.662165210
0.889209170 0.678300590 0.028935270
0.863607640 0.559122640 0.938438500
0.210234120 0.176893500 0.554243060
0.663676880 0.245884900 0.027179990
0.335423760 0.142079640 0.936148090
0.721788750 0.205876680 0.074660990
0.959212330 0.256967680 0.196789020
0.079485920 0.201521500 0.774959290
0.344449470 0.671856790 0.923224030
0.227992960 0.133579120 0.375633640
0.732225510 0.694777500 0.886232540
0.461629900 0.139741740 0.392119080
0.592592900 0.855970350 0.626099970
0.412335900 0.648041660 0.098840700
0.329088510 0.378870230 0.599021490
0.774832110 0.630554160 0.999028660
0.917987180 0.735174670 0.250128960
0.653093500 0.598408530 0.970955330
0.954369440 0.508234340 0.980486790
0.951101280 0.469689000 0.292258850
0.470274570 0.216561310 0.628360330
0.325232740 0.155942630 0.500227280
0.506758350 0.226903950 0.246169700
0.273810380 0.188138580 0.673843770
0.672139190 0.229697260 0.967590630
0.645500150 0.178590100 0.021619980
0.117416350 0.233267530 0.698980780
0.956942570 0.820196480 0.496734880
0.628823300 0.113730250 0.353205080
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 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 = 60; 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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.48331196 0.52113497 0.34539267
0.93874223 0.70720822 0.35803936
0.98391288 0.50295414 0.48291218
0.97218994 0.70476068 0.46856997
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
0.24718420 0.59666506 0.34610958
0.07846331 0.59659287 0.05273916
0.29854674 0.56676251 0.68350772
0.14239770 0.70517000 0.71816292
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
0.88546498 0.58099253 0.79179816
0.59256376 0.14457449 0.51931930
0.83564145 0.47144079 0.16115888
0.07059812 0.51439688 0.25940521
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
0.68071776 0.54326247 0.67578637
0.56630787 0.70648322 0.84746345
0.02061670 0.55778995 0.63410999
0.75937647 0.61055237 0.75750516
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
0.87164249 0.82863949 0.78119168
0.27011703 0.62805246 0.53730419
0.79732532 0.66680115 0.56403508
0.76091624 0.90126010 0.21132154
0.25728286 0.77459172 0.21324122
0.10681174 0.23330835 0.88472666
0.86710893 0.67700696 0.89784761
0.30027797 0.41317740 0.66216521
0.88920917 0.67830059 0.02893527
0.86360764 0.55912264 0.93843850
0.21023412 0.17689350 0.55424306
0.66367688 0.24588490 0.02717999
0.33542376 0.14207964 0.93614809
0.72178875 0.20587668 0.07466099
0.95921233 0.25696768 0.19678902
0.07948592 0.20152150 0.77495929
0.34444947 0.67185679 0.92322403
0.22799296 0.13357912 0.37563364
0.73222551 0.69477750 0.88623254
0.46162990 0.13974174 0.39211908
0.59259290 0.85597035 0.62609997
0.41233590 0.64804166 0.09884070
0.32908851 0.37887023 0.59902149
0.77483211 0.63055416 0.99902866
0.91798718 0.73517467 0.25012896
0.65309350 0.59840853 0.97095533
0.95436944 0.50823434 0.98048679
0.95110128 0.46968900 0.29225885
0.47027457 0.21656131 0.62836033
0.32523274 0.15594263 0.50022728
0.50675835 0.22690395 0.24616970
0.27381038 0.18813858 0.67384377
0.67213919 0.22969726 0.96759063
0.64550015 0.17859010 0.02161998
0.11741635 0.23326753 0.69898078
0.95694257 0.82019648 0.49673488
0.62882330 0.11373025 0.35320508
position of ions in cartesian coordinates (Angst):
3.70366788 13.19836848 3.74311017
7.19367558 17.91089682 3.88016563
7.53982279 12.73791714 5.23344485
7.44998873 17.84890993 5.07801459
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
1.89419724 15.11125864 3.75087951
0.60127219 15.10943034 0.57154799
2.28779352 14.35394068 7.40735087
1.09120781 17.85927645 7.78291829
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
6.78540669 14.71433301 8.58092253
4.54087535 3.66152245 5.62799828
6.40360400 11.93980374 1.74652068
0.54100045 13.02771826 2.81124171
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
5.21640827 13.75877397 7.32367260
4.33967384 17.89253533 9.18418175
0.15798783 14.12669983 6.87201483
5.81917783 15.46297143 8.20928037
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
6.67948357 20.98628945 8.46597735
2.06993381 15.90618221 5.82290521
6.10998366 16.88753929 6.11259481
5.83097724 22.82549354 2.29014647
1.97158428 19.61746482 2.31095054
0.81850904 5.90881393 9.58801284
6.64474244 17.14601367 9.73020799
2.30106011 10.46421347 7.17605654
6.81409879 17.17877640 0.31357904
6.61791171 14.16045181 10.17010202
1.61104508 4.48004016 6.00647614
5.08582230 6.22733015 0.29455662
2.57038582 3.59833738 10.14528025
5.53113937 5.21407397 0.80912056
7.35054001 6.50801486 2.13265377
0.60910855 5.10377381 8.39843532
2.63955073 17.01557943 10.00521885
1.74713285 3.38305151 4.07083942
5.61111731 17.59607392 9.60433246
3.53751609 3.53912726 4.24949642
4.54109865 21.67847628 6.78520816
3.15977124 16.41243269 1.07116236
2.52183816 9.59534322 6.49175163
5.93761594 15.96954077 10.82673334
7.03462756 18.61918073 2.71071257
5.00472080 15.15541411 10.52249536
7.31342846 12.87164454 10.62579027
7.28838422 11.89543755 3.16728514
3.60376106 5.48467505 6.80970427
2.49229101 3.94943424 5.42109309
3.88333991 5.74661482 2.66780504
2.09823632 4.76483530 7.30262013
5.15066983 5.81735875 10.48603123
4.94653220 4.52300859 0.23430134
0.89977323 5.90778012 7.57503645
7.33314661 20.77246009 5.38324505
4.81873583 2.88035506 3.82777529
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 477784. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8416. 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 2358
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 : 3123
total energy-change (2. order) : 0.1852179E+04 (-0.1010169E+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 = 8471.97380700
-Hartree energ DENC = -19910.17293552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.82697847
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00611859
eigenvalues EBANDS = -351.30579935
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1852.17886654 eV
energy without entropy = 1852.18498514 energy(sigma->0) = 1852.18090607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) :-0.1784873E+04 (-0.1708768E+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 = 8471.97380700
-Hartree energ DENC = -19910.17293552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.82697847
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00842815
eigenvalues EBANDS = -2136.19364763
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.30556500 eV
energy without entropy = 67.29713686 energy(sigma->0) = 67.30275562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) :-0.2911954E+03 (-0.2812325E+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 = 8471.97380700
-Hartree energ DENC = -19910.17293552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.82697847
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00317924
eigenvalues EBANDS = -2427.37745492
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -223.88984966 eV
energy without entropy = -223.88667043 energy(sigma->0) = -223.88878992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) :-0.1516765E+02 (-0.1485046E+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 = 8471.97380700
-Hartree energ DENC = -19910.17293552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.82697847
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00374567
eigenvalues EBANDS = -2442.55203332
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.05750317 eV
energy without entropy = -239.06124883 energy(sigma->0) = -239.05875172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) :-0.7144716E+00 (-0.6879985E+00)
number of electron 299.0000323 magnetization 0.4198280
augmentation part -3.9865659 magnetization 0.2461859
Broyden mixing:
rms(total) = 0.78263E+01 rms(broyden)= 0.78238E+01
rms(prec ) = 0.80580E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -19910.17293552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.82697847
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00058696
eigenvalues EBANDS = -2443.26217231
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.77197477 eV
energy without entropy = -239.77138782 energy(sigma->0) = -239.77177912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) :-0.3128223E+02 (-0.3133421E+02)
number of electron 299.0000078 magnetization 0.4074875
augmentation part -9.8542321 magnetization 0.2821256
Broyden mixing:
rms(total) = 0.76328E+01 rms(broyden)= 0.76304E+01
rms(prec ) = 0.87463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5453
0.5453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20158.93614267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.13172239
PAW double counting = 17135.03334447 -16465.27770437
entropy T*S EENTRO = -0.01022371
eigenvalues EBANDS = -2241.17463274
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -271.05420572 eV
energy without entropy = -271.04398201 energy(sigma->0) = -271.05079782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) : 0.4978160E+02 (-0.1257413E+02)
number of electron 299.0000324 magnetization 0.3740908
augmentation part -5.4915533 magnetization 0.2978449
Broyden mixing:
rms(total) = 0.54602E+01 rms(broyden)= 0.54572E+01
rms(prec ) = 0.64349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
1.3749 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20227.22915984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.13146577
PAW double counting = 19840.59135759 -19170.10162983
entropy T*S EENTRO = 0.00565664
eigenvalues EBANDS = -2115.84972727
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.27260606 eV
energy without entropy = -221.27826270 energy(sigma->0) = -221.27449161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) :-0.1849701E+02 (-0.3258154E+02)
number of electron 299.0000304 magnetization 0.3523326
augmentation part -4.9272631 magnetization 0.2331660
Broyden mixing:
rms(total) = 0.46966E+01 rms(broyden)= 0.46953E+01
rms(prec ) = 0.66407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8103
1.6991 0.3659 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20031.94486691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.40032548
PAW double counting = 25413.50829770 -24743.75676925
entropy T*S EENTRO = 0.09163653
eigenvalues EBANDS = -2331.24766718
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.76961273 eV
energy without entropy = -239.86124926 energy(sigma->0) = -239.80015824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4383
total energy-change (2. order) : 0.1491527E+02 (-0.2642817E+02)
number of electron 299.0000323 magnetization 0.3371582
augmentation part -5.3505654 magnetization 0.0785473
Broyden mixing:
rms(total) = 0.30100E+01 rms(broyden)= 0.30083E+01
rms(prec ) = 0.48885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8048
2.1185 0.4388 0.4388 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20201.32766591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.28355913
PAW double counting = 29591.57759686 -28922.35245355
entropy T*S EENTRO = -0.03239505
eigenvalues EBANDS = -2148.18241128
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.85433892 eV
energy without entropy = -224.82194387 energy(sigma->0) = -224.84354057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) : 0.9617221E+01 (-0.1230261E+02)
number of electron 299.0000246 magnetization 0.3266204
augmentation part -6.2569082 magnetization 0.2605776
Broyden mixing:
rms(total) = 0.41338E+01 rms(broyden)= 0.41316E+01
rms(prec ) = 0.52896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.2482 0.4553 0.4553 0.2476 0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20201.80164505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.78997486
PAW double counting = 33241.97363333 -32573.42387573
entropy T*S EENTRO = 0.01172019
eigenvalues EBANDS = -2139.96635680
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.23711830 eV
energy without entropy = -215.24883849 energy(sigma->0) = -215.24102503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3726
total energy-change (2. order) : 0.6021243E+01 (-0.3768027E+01)
number of electron 299.0000243 magnetization 0.3171576
augmentation part -6.4244343 magnetization 0.2295276
Broyden mixing:
rms(total) = 0.40694E+01 rms(broyden)= 0.40675E+01
rms(prec ) = 0.45701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
2.3891 0.6138 0.3831 0.2349 0.1845 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20206.03126944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.89638590
PAW double counting = 34558.83848321 -33890.54202204
entropy T*S EENTRO = 0.03309678
eigenvalues EBANDS = -2130.58998102
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.21587572 eV
energy without entropy = -209.24897250 energy(sigma->0) = -209.22690798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) : 0.1029964E+02 (-0.1373683E+01)
number of electron 299.0000271 magnetization 0.3099806
augmentation part -5.7923914 magnetization 0.2739804
Broyden mixing:
rms(total) = 0.21078E+01 rms(broyden)= 0.21056E+01
rms(prec ) = 0.25873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
2.4464 0.5723 0.4659 0.2320 0.2320 0.2209 0.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20232.06928020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.76789214
PAW double counting = 35598.97274993 -34930.88634518
entropy T*S EENTRO = 0.01433963
eigenvalues EBANDS = -2094.89502243
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.91623521 eV
energy without entropy = -198.93057484 energy(sigma->0) = -198.92101509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) : 0.6047787E+01 (-0.7685911E+00)
number of electron 299.0000245 magnetization 0.3103147
augmentation part -6.5510761 magnetization 0.0410518
Broyden mixing:
rms(total) = 0.24554E+01 rms(broyden)= 0.24539E+01
rms(prec ) = 0.28349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
2.4238 0.5981 0.5166 0.5166 0.3392 0.2136 0.1476 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20217.96152034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.30418832
PAW double counting = 35790.67542342 -35122.64591057
entropy T*S EENTRO = -0.02389586
eigenvalues EBANDS = -2103.39616454
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.86844868 eV
energy without entropy = -192.84455281 energy(sigma->0) = -192.86048339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.1220934E+00 (-0.3014323E+01)
number of electron 299.0000262 magnetization 0.3073958
augmentation part -6.2500197 magnetization 0.2842208
Broyden mixing:
rms(total) = 0.22534E+01 rms(broyden)= 0.22514E+01
rms(prec ) = 0.26481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5769
2.4500 0.6470 0.5690 0.5690 0.2908 0.2303 0.1656 0.1656 0.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20213.53604965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.34849867
PAW double counting = 35559.98350035 -34891.84035663
entropy T*S EENTRO = 0.09228846
eigenvalues EBANDS = -2108.21785421
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.99054213 eV
energy without entropy = -193.08283059 energy(sigma->0) = -193.02130495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.5082218E+00 (-0.1803723E+01)
number of electron 299.0000247 magnetization 0.2994992
augmentation part -6.4470124 magnetization 0.2667188
Broyden mixing:
rms(total) = 0.18411E+01 rms(broyden)= 0.18389E+01
rms(prec ) = 0.20842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
2.4557 0.7270 0.7270 0.5245 0.4258 0.2825 0.2032 0.1658 0.1658 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20210.59516301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.27500082
PAW double counting = 35479.99532789 -34811.77495391
entropy T*S EENTRO = -0.14324510
eigenvalues EBANDS = -2110.41871795
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.48232036 eV
energy without entropy = -192.33907526 energy(sigma->0) = -192.43457200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) : 0.1910329E+01 (-0.8766042E+00)
number of electron 299.0000283 magnetization 0.2889520
augmentation part -5.6930110 magnetization 0.2929408
Broyden mixing:
rms(total) = 0.14658E+01 rms(broyden)= 0.14645E+01
rms(prec ) = 0.18274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
2.4817 0.9187 0.9187 0.5002 0.5002 0.2989 0.2989 0.1713 0.1713 0.1907
0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20202.84748799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.04624150
PAW double counting = 35051.37681829 -34383.04849201
entropy T*S EENTRO = 0.09337665
eigenvalues EBANDS = -2116.37187885
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.57199150 eV
energy without entropy = -190.66536815 energy(sigma->0) = -190.60311705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3483
total energy-change (2. order) :-0.1411214E+01 (-0.1406695E+01)
number of electron 299.0000230 magnetization 0.2910034
augmentation part -7.0000590 magnetization -0.0271764
Broyden mixing:
rms(total) = 0.27911E+01 rms(broyden)= 0.27897E+01
rms(prec ) = 0.31796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5640
2.4680 0.9482 0.9482 0.4905 0.4905 0.3581 0.2611 0.1680 0.1680 0.1774
0.1774 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20197.88881079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.49664935
PAW double counting = 34961.12544106 -34292.85007576
entropy T*S EENTRO = 0.03439094
eigenvalues EBANDS = -2123.08023137
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.98320567 eV
energy without entropy = -192.01759661 energy(sigma->0) = -191.99466932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) : 0.1987500E+01 (-0.3611007E+00)
number of electron 299.0000220 magnetization 0.2783618
augmentation part -7.1108785 magnetization 0.0883065
Broyden mixing:
rms(total) = 0.23237E+01 rms(broyden)= 0.23215E+01
rms(prec ) = 0.26578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5478
2.4724 1.0120 1.0120 0.4881 0.4881 0.3218 0.3218 0.1877 0.1844 0.1844
0.1645 0.1645 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20193.91425733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.32187438
PAW double counting = 34782.94180554 -34114.60087818
entropy T*S EENTRO = -0.11078426
eigenvalues EBANDS = -2124.81289644
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.99570540 eV
energy without entropy = -189.88492113 energy(sigma->0) = -189.95877731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) : 0.5010976E+00 (-0.4314903E+00)
number of electron 299.0000254 magnetization 0.2861909
augmentation part -6.3513532 magnetization 2.1264805
Broyden mixing:
rms(total) = 0.16681E+01 rms(broyden)= 0.16661E+01
rms(prec ) = 0.17456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5229
2.4793 1.0408 1.0408 0.4882 0.4882 0.3190 0.3190 0.2285 0.2285 0.1885
0.1621 0.1621 0.1190 0.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20190.31998590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.21419221
PAW double counting = 34643.27099609 -33974.85647929
entropy T*S EENTRO = 0.00263991
eigenvalues EBANDS = -2127.98540172
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.49460781 eV
energy without entropy = -189.49724771 energy(sigma->0) = -189.49548778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.7644726E-01 (-0.2018539E-01)
number of electron 299.0000255 magnetization 0.2758552
augmentation part -6.3190281 magnetization 1.6932781
Broyden mixing:
rms(total) = 0.14460E+01 rms(broyden)= 0.14459E+01
rms(prec ) = 0.15509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5169
2.4711 1.0749 1.0749 0.5098 0.4099 0.4099 0.2696 0.2696 0.2631 0.2631
0.1914 0.1646 0.1646 0.1183 0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20189.95278660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.18687219
PAW double counting = 34634.35048295 -33965.93067885
entropy T*S EENTRO = -0.06733158
eigenvalues EBANDS = -2128.33704407
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.57105506 eV
energy without entropy = -189.50372349 energy(sigma->0) = -189.54861120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3717
total energy-change (2. order) :-0.1275981E+00 (-0.2520224E+00)
number of electron 299.0000272 magnetization 0.2573756
augmentation part -5.9477115 magnetization 0.7028754
Broyden mixing:
rms(total) = 0.11172E+01 rms(broyden)= 0.11158E+01
rms(prec ) = 0.13212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4922
2.4735 1.0799 1.0799 0.4677 0.3939 0.3939 0.2966 0.2966 0.2796 0.1964
0.1964 0.1854 0.1583 0.1583 0.1188 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20188.78720394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.05935241
PAW double counting = 34528.72610775 -33860.25976937
entropy T*S EENTRO = -0.01412813
eigenvalues EBANDS = -2129.60244279
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.69865317 eV
energy without entropy = -189.68452504 energy(sigma->0) = -189.69394379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.2741142E+00 (-0.4714680E+00)
number of electron 299.0000254 magnetization 0.2489977
augmentation part -6.3806404 magnetization 1.2504422
Broyden mixing:
rms(total) = 0.15285E+01 rms(broyden)= 0.15245E+01
rms(prec ) = 0.16534E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
2.4814 1.2313 1.2313 0.5492 0.5207 0.5207 0.2203 0.3903 0.2905 0.2905
0.2432 0.2432 0.1889 0.1629 0.1629 0.1185 0.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20185.97606050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.17375572
PAW double counting = 34424.25735091 -33755.76694448
entropy T*S EENTRO = 0.07395332
eigenvalues EBANDS = -2132.91425319
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.97276732 eV
energy without entropy = -190.04672064 energy(sigma->0) = -189.99741843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) : 0.1003993E+01 (-0.9578039E-01)
number of electron 299.0000246 magnetization 0.2417882
augmentation part -6.6342638 magnetization 0.5881828
Broyden mixing:
rms(total) = 0.19566E+01 rms(broyden)= 0.19554E+01
rms(prec ) = 0.21994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5014
2.4822 1.2361 1.2361 0.5228 0.5228 0.5380 0.2369 0.3956 0.2914 0.2914
0.2421 0.2421 0.1889 0.1629 0.1629 0.1185 0.1030 0.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20184.46137711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.85415510
PAW double counting = 34352.63593426 -33684.13007887
entropy T*S EENTRO = -0.02719618
eigenvalues EBANDS = -2134.01964288
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.96877479 eV
energy without entropy = -188.94157861 energy(sigma->0) = -188.95970939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.3784480E+00 (-0.6725551E-01)
number of electron 299.0000252 magnetization 0.2388334
augmentation part -6.4672738 magnetization 0.2636700
Broyden mixing:
rms(total) = 0.15267E+01 rms(broyden)= 0.15245E+01
rms(prec ) = 0.16920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5022
2.4837 1.2910 1.2910 0.5486 0.5486 0.4763 0.4763 0.2715 0.2959 0.2959
0.2422 0.2422 0.1631 0.1631 0.1889 0.2106 0.1185 0.1322 0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20183.23433427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.42572892
PAW double counting = 34310.83021945 -33642.30728494
entropy T*S EENTRO = -0.02121853
eigenvalues EBANDS = -2135.21976431
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.34722278 eV
energy without entropy = -189.32600426 energy(sigma->0) = -189.34014994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) : 0.2782891E+00 (-0.1674988E-01)
number of electron 299.0000251 magnetization 0.2117289
augmentation part -6.4321871 magnetization 0.7452695
Broyden mixing:
rms(total) = 0.13804E+01 rms(broyden)= 0.13798E+01
rms(prec ) = 0.15393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5326
2.5089 1.4476 1.4476 0.6797 0.6797 0.3438 0.4933 0.4933 0.3727 0.2457
0.2457 0.2921 0.2921 0.1631 0.1631 0.1886 0.2143 0.1185 0.1592 0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20182.82587350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48688620
PAW double counting = 34291.06128607 -33622.53373903
entropy T*S EENTRO = -0.09888675
eigenvalues EBANDS = -2135.33803760
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.06893373 eV
energy without entropy = -188.97004697 energy(sigma->0) = -189.03597147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3483
total energy-change (2. order) : 0.1461741E+00 (-0.1566668E+00)
number of electron 299.0000259 magnetization 0.2093032
augmentation part -6.3647891 magnetization 0.6532316
Broyden mixing:
rms(total) = 0.10890E+01 rms(broyden)= 0.10742E+01
rms(prec ) = 0.11764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5081
2.5090 1.4494 1.4494 0.6812 0.6812 0.3457 0.4938 0.4938 0.3725 0.2456
0.2456 0.2923 0.2923 0.1631 0.1631 0.1886 0.2148 0.1185 0.1594 0.1034
0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20179.36899041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.55479765
PAW double counting = 34179.40025521 -33510.83490081
entropy T*S EENTRO = -0.06476448
eigenvalues EBANDS = -2138.78858769
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.92275963 eV
energy without entropy = -188.85799515 energy(sigma->0) = -188.90117147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.2441816E+00 (-0.3229347E-01)
number of electron 299.0000259 magnetization 0.1924796
augmentation part -6.3894806 magnetization 0.5518852
Broyden mixing:
rms(total) = 0.11553E+01 rms(broyden)= 0.11529E+01
rms(prec ) = 0.12526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5330
2.5366 1.5895 1.5895 0.8020 0.8020 0.5216 0.5216 0.3188 0.4449 0.2915
0.2915 0.2460 0.2460 0.2396 0.2396 0.1888 0.1631 0.1631 0.1185 0.1586
0.1505 0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20179.22143476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.46093712
PAW double counting = 34170.31200307 -33501.74121090
entropy T*S EENTRO = -0.01353994
eigenvalues EBANDS = -2139.14312673
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.16694124 eV
energy without entropy = -189.15340131 energy(sigma->0) = -189.16242793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) : 0.9897925E+00 (-0.4872383E-01)
number of electron 299.0000261 magnetization 0.1950902
augmentation part -6.3544317 magnetization -0.0086812
Broyden mixing:
rms(total) = 0.83792E+00 rms(broyden)= 0.83457E+00
rms(prec ) = 0.89325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5172
2.5567 1.5819 1.5819 0.8200 0.8200 0.5318 0.5318 0.3138 0.4337 0.2916
0.2916 0.2470 0.2470 0.2317 0.2317 0.1888 0.1631 0.1631 0.1185 0.1601
0.1601 0.1034 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20177.58452153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.05768676
PAW double counting = 34094.38139908 -33425.79087879
entropy T*S EENTRO = -0.09665353
eigenvalues EBANDS = -2140.32361167
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.17714878 eV
energy without entropy = -188.08049525 energy(sigma->0) = -188.14493094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.5223427E+00 (-0.4395259E-01)
number of electron 299.0000259 magnetization 0.1953532
augmentation part -6.3066945 magnetization -0.2642580
Broyden mixing:
rms(total) = 0.86679E+00 rms(broyden)= 0.86132E+00
rms(prec ) = 0.93696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5056
2.5604 1.5654 1.5654 0.8339 0.8339 0.5325 0.5325 0.3098 0.4509 0.2459
0.2459 0.2919 0.2919 0.2482 0.2482 0.1631 0.1631 0.1185 0.1887 0.1971
0.1755 0.1593 0.1034 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20177.12695849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.68494968
PAW double counting = 34077.19749367 -33408.59463206
entropy T*S EENTRO = -0.11601236
eigenvalues EBANDS = -2140.92376283
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.69949149 eV
energy without entropy = -188.58347913 energy(sigma->0) = -188.66082071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.4099240E+00 (-0.6879920E-02)
number of electron 299.0000260 magnetization 0.1984652
augmentation part -6.2631268 magnetization -0.2125337
Broyden mixing:
rms(total) = 0.89068E+00 rms(broyden)= 0.88969E+00
rms(prec ) = 0.98284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4909
2.5664 1.5642 1.5642 0.8384 0.8384 0.5334 0.5334 0.3200 0.4445 0.2458
0.2458 0.2910 0.2910 0.2509 0.2509 0.1631 0.1631 0.1887 0.2036 0.1185
0.1690 0.1690 0.1580 0.1034 0.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20177.13125690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.40540714
PAW double counting = 34075.75034259 -33407.14733242
entropy T*S EENTRO = -0.10372023
eigenvalues EBANDS = -2141.06228661
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.10941554 eV
energy without entropy = -189.00569531 energy(sigma->0) = -189.07484213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) :-0.7410394E-01 (-0.2593872E-01)
number of electron 299.0000255 magnetization 0.1978144
augmentation part -6.3391341 magnetization -0.3292201
Broyden mixing:
rms(total) = 0.89171E+00 rms(broyden)= 0.89057E+00
rms(prec ) = 0.97102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4740
2.5666 1.5626 1.5626 0.8386 0.8386 0.5329 0.5329 0.4466 0.3172 0.2917
0.2917 0.2458 0.2458 0.2490 0.2490 0.1631 0.1631 0.1887 0.2003 0.1185
0.1714 0.1714 0.1581 0.1034 0.0577 0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20176.86658790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.36222243
PAW double counting = 34075.29253581 -33406.68982742
entropy T*S EENTRO = -0.11978342
eigenvalues EBANDS = -2141.34150988
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.18351948 eV
energy without entropy = -189.06373606 energy(sigma->0) = -189.14359168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) : 0.2685983E-01 (-0.1535922E-01)
number of electron 299.0000256 magnetization 0.1955700
augmentation part -6.2855994 magnetization -0.2683352
Broyden mixing:
rms(total) = 0.87473E+00 rms(broyden)= 0.87340E+00
rms(prec ) = 0.96192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4808
2.5865 1.5786 1.5786 0.8564 0.8564 0.5255 0.5255 0.3244 0.3590 0.3590
0.3097 0.3097 0.2442 0.2442 0.2779 0.2779 0.2396 0.1887 0.1631 0.1631
0.1185 0.2050 0.2050 0.1583 0.1034 0.1299 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20176.78127173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.39729405
PAW double counting = 34071.46102469 -33402.85282339
entropy T*S EENTRO = -0.09845948
eigenvalues EBANDS = -2141.46185468
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.15665965 eV
energy without entropy = -189.05820017 energy(sigma->0) = -189.12383983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.1621983E+00 (-0.9589631E-02)
number of electron 299.0000257 magnetization 0.2046386
augmentation part -6.2785201 magnetization -0.5013777
Broyden mixing:
rms(total) = 0.87682E+00 rms(broyden)= 0.87562E+00
rms(prec ) = 0.98560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4787
2.5922 1.5654 1.5654 0.8614 0.8614 0.5801 0.5052 0.5052 0.3225 0.3488
0.3488 0.3034 0.3034 0.2457 0.2457 0.2517 0.2517 0.1631 0.1631 0.1887
0.2142 0.1185 0.2034 0.2034 0.1579 0.1034 0.1361 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20176.23608134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48702536
PAW double counting = 34065.50249605 -33396.88521017
entropy T*S EENTRO = -0.13138694
eigenvalues EBANDS = -2141.91073516
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.99446131 eV
energy without entropy = -188.86307437 energy(sigma->0) = -188.95066566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.2091952E+00 (-0.3990840E-01)
number of electron 299.0000265 magnetization 0.2033539
augmentation part -6.1920764 magnetization -0.8839524
Broyden mixing:
rms(total) = 0.92102E+00 rms(broyden)= 0.91915E+00
rms(prec ) = 0.10335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4715
2.5817 1.4984 1.4984 0.9233 0.9233 0.6755 0.4806 0.4806 0.3282 0.3594
0.3594 0.2452 0.2452 0.2974 0.2974 0.2690 0.2690 0.2254 0.1887 0.1631
0.1631 0.2539 0.1185 0.1707 0.1707 0.1582 0.1034 0.1327 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20175.14492382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.33592170
PAW double counting = 34050.15090886 -33381.51841112
entropy T*S EENTRO = -0.08671693
eigenvalues EBANDS = -2143.11986604
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.20365646 eV
energy without entropy = -189.11693953 energy(sigma->0) = -189.17475082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.6430350E-01 (-0.1621455E-02)
number of electron 299.0000265 magnetization 0.1950833
augmentation part -6.1888952 magnetization -0.8459772
Broyden mixing:
rms(total) = 0.90283E+00 rms(broyden)= 0.90267E+00
rms(prec ) = 0.10165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4727
2.5864 1.5209 1.5209 0.9178 0.9178 0.6642 0.4144 0.4657 0.4657 0.3060
0.3666 0.3666 0.3190 0.3190 0.2451 0.2451 0.2864 0.2577 0.2577 0.2332
0.1631 0.1631 0.1887 0.1185 0.1905 0.1905 0.1576 0.1034 0.1384 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20175.09966972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.28302461
PAW double counting = 34050.08235573 -33381.44990582
entropy T*S EENTRO = -0.08874492
eigenvalues EBANDS = -2143.17445073
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.26795996 eV
energy without entropy = -189.17921504 energy(sigma->0) = -189.23837832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) : 0.3179499E-01 (-0.1671881E-01)
number of electron 299.0000260 magnetization 0.1949112
augmentation part -6.3020280 magnetization -0.8728949
Broyden mixing:
rms(total) = 0.84890E+00 rms(broyden)= 0.84857E+00
rms(prec ) = 0.93760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4602
2.5884 1.5186 1.5186 0.9246 0.9246 0.6612 0.4039 0.4648 0.4648 0.3051
0.3609 0.3609 0.3427 0.3049 0.3049 0.2451 0.2451 0.2595 0.2595 0.2314
0.1887 0.1631 0.1631 0.1185 0.1882 0.1882 0.1576 0.1034 0.1383 0.0759
0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 8471.97380700
-Hartree energ DENC = -20174.96036716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.29364448
PAW double counting = 34055.52319946 -33386.89307825
entropy T*S EENTRO = -0.12664987
eigenvalues EBANDS = -2143.25234453
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.23616497 eV
energy without entropy = -189.10951510 energy(sigma->0) = -189.19394835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------