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 18:28:37
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 0.986 0.460 0.139- 64 1.13 3 1.48 23 2.27 12 2.51
2 0.472 0.663 0.735- 21 2.00
3 0.122 0.474 0.231- 64 1.45 1 1.48 20 2.52 10 2.56 31 2.59
4 0.950 0.683 0.341-
5 0.006 0.239 0.431- 6 2.29 25 2.29 16 2.33
6 0.256 0.239 0.316- 71 1.70 24 2.29 5 2.29 8 2.33
7 0.006 0.312 0.062- 75 2.06 14 2.19 27 2.34 8 2.34 18 2.37
8 0.256 0.312 0.186- 6 2.33 7 2.34 26 2.34 10 2.37 40 2.60
9 0.006 0.388 0.436- 40 1.46 29 2.34 10 2.34 16 2.37 13 2.54
10 0.256 0.388 0.312- 40 1.49 28 2.34 9 2.34 8 2.37 3 2.56
11 0.833 0.467 0.608- 32 1.85 13 2.14 33 2.63
12 0.841 0.538 0.240- 56 0.50 41 1.10 23 1.73 1 2.51
13 0.095 0.439 0.628- 11 2.14 39 2.30 9 2.54
14 0.001 0.309 0.860- 18 2.17 7 2.19 35 2.62 36 2.66
15 0.256 0.239 0.816- 34 2.29 17 2.33
16 0.006 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37 40 2.39
17 0.256 0.312 0.686- 30 1.95 15 2.33 16 2.34 19 2.37
18 0.006 0.388 0.936- 14 2.17 19 2.34 38 2.34 7 2.37 39 2.55
19 0.256 0.388 0.812- 30 1.13 18 2.34 37 2.34 17 2.37 39 2.38
20 0.414 0.467 0.126- 31 0.94 48 1.35 23 2.42 3 2.52
21 0.278 0.613 0.776- 2 2.00
22 0.685 0.393 0.169- 29 1.65 42 1.88 27 2.14 23 2.41
23 0.711 0.488 0.185- 48 1.29 62 1.43 56 1.67 12 1.73 41 1.82 1 2.27 22 2.41 20 2.42
24 0.506 0.239 0.431- 6 2.29 25 2.29
25 0.756 0.239 0.316- 5 2.29 24 2.29 27 2.33
26 0.506 0.312 0.062- 42 1.60 75 1.95 34 2.33 27 2.34 8 2.34 37 2.37
27 0.756 0.312 0.186- 75 1.53 42 1.84 22 2.14 25 2.33 7 2.34 26 2.34 29 2.37
28 0.506 0.388 0.436- 66 0.72 29 2.34 10 2.34
29 0.756 0.388 0.312- 22 1.65 9 2.34 28 2.34 27 2.37
30 0.371 0.374 0.756- 19 1.13 17 1.95 37 2.24 33 2.61
31 0.377 0.498 0.084- 20 0.94 60 1.62 48 1.70 3 2.59
32 0.595 0.456 0.624- 33 1.63 11 1.85
33 0.587 0.453 0.775- 32 1.63 38 2.13 37 2.47 30 2.61 11 2.63
34 0.506 0.239 0.931- 74 1.59 53 1.76 15 2.29 35 2.29 26 2.33
35 0.756 0.239 0.816- 74 1.18 34 2.29 36 2.33 14 2.62
36 0.756 0.312 0.686- 35 2.33 16 2.34 38 2.37 14 2.66
37 0.506 0.388 0.936- 65 1.00 63 1.19 42 2.12 30 2.24 38 2.34 19 2.34 26 2.37 33 2.47
38 0.756 0.388 0.812- 33 2.13 18 2.34 37 2.34 36 2.37
39 0.114 0.471 0.826- 13 2.30 19 2.38 18 2.55
40 0.144 0.354 0.390- 9 1.46 10 1.49 16 2.39 8 2.60
41 0.834 0.511 0.319- 56 0.66 12 1.10 23 1.82
42 0.685 0.343 0.041- 75 1.47 26 1.60 27 1.84 22 1.88 37 2.12
43 0.144 0.802 0.727-
44 0.677 0.043 0.944-
45 0.007 0.635 0.146-
46 0.337 0.594 0.203-
47 0.176 0.589 0.972-
48 0.585 0.478 0.111- 23 1.29 20 1.35 31 1.70
49 0.865 0.169 0.552-
50 0.221 0.111 0.296-
51 0.117 0.162 0.976-
52 0.470 0.097 0.254-
53 0.490 0.187 0.038- 34 1.76
54 0.589 0.128 0.834-
55 0.199 0.719 0.798-
56 0.816 0.530 0.278- 12 0.50 41 0.66 23 1.67
57 0.748 0.693 0.569-
58 0.698 0.772 0.011-
59 0.350 0.664 0.384-
60 0.281 0.548 0.022- 31 1.62
61 0.423 0.607 0.544-
62 0.751 0.459 0.075- 23 1.43
63 0.383 0.416 0.948- 37 1.19
64 0.124 0.451 0.109- 1 1.13 3 1.45
65 0.560 0.399 0.016- 37 1.00
66 0.528 0.361 0.431- 28 0.72
67 0.149 0.936 0.635-
68 0.750 0.146 0.455-
69 0.128 0.054 0.357-
70 0.969 0.183 0.915-
71 0.236 0.180 0.243- 6 1.70
72 0.316 0.151 0.052-
73 0.694 0.151 0.747-
74 0.687 0.213 0.893- 35 1.18 34 1.59
75 0.749 0.289 0.056- 42 1.47 27 1.53 26 1.95 7 2.06
-----------------------------------------------------------------------------
| |
| 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)
0.986361820 0.460364860 0.139142130
0.471747080 0.663034470 0.735230810
0.121654860 0.473995080 0.230599250
0.950271230 0.682963750 0.340963090
0.006350440 0.238824740 0.431303940
0.256350440 0.238824740 0.316318540
0.006350440 0.311742100 0.061921080
0.256350440 0.311742100 0.185701400
0.006350440 0.388246230 0.435533530
0.256350440 0.388246230 0.312088950
0.832889330 0.466884570 0.608054130
0.841179080 0.538078580 0.240435750
0.094829070 0.439188910 0.627588440
0.000573640 0.308997190 0.859861570
0.256350440 0.238824740 0.816318540
0.006350440 0.311742100 0.561921080
0.256350440 0.311742100 0.685701400
0.006350440 0.388246230 0.935533530
0.256350440 0.388246230 0.812088950
0.414202660 0.467035110 0.126057340
0.277565450 0.613000480 0.776123000
0.684537230 0.393119170 0.168889260
0.711248740 0.487690840 0.185386400
0.506350440 0.238824740 0.431303940
0.756350440 0.238824740 0.316318540
0.506350440 0.311742100 0.061921080
0.756350440 0.311742100 0.185701400
0.506350440 0.388246230 0.435533530
0.756350440 0.388246230 0.312088950
0.370502490 0.373903880 0.755637850
0.376585160 0.497717060 0.084419150
0.595390280 0.455530980 0.624374860
0.587188070 0.452798000 0.774700010
0.506350440 0.238824740 0.931303940
0.756350440 0.238824740 0.816318540
0.756350440 0.311742100 0.685701400
0.506350440 0.388246230 0.935533530
0.756350440 0.388246230 0.812088950
0.113894730 0.471341750 0.826060520
0.144231130 0.353697480 0.390117070
0.833854050 0.510736460 0.318715930
0.684714100 0.343058060 0.041360650
0.144156180 0.802279120 0.727180740
0.677002880 0.043038980 0.943942830
0.006550810 0.635265690 0.146210030
0.336963060 0.593906170 0.203059630
0.175539980 0.589253590 0.972445000
0.585160140 0.477615010 0.110595420
0.865371250 0.169154790 0.551986690
0.221332580 0.110656270 0.296157130
0.117204470 0.162371350 0.976085260
0.470253770 0.096676410 0.254427950
0.490138340 0.186594100 0.037622420
0.589378910 0.127754410 0.834122820
0.198546370 0.719040930 0.797990920
0.815562930 0.529665930 0.278276090
0.748087570 0.692901670 0.569362100
0.697623930 0.771709360 0.010857400
0.350479000 0.664222670 0.384006660
0.280815610 0.548091940 0.022001000
0.422546070 0.607274980 0.543990440
0.750577190 0.458817110 0.075380710
0.383045240 0.416078480 0.948350920
0.123588700 0.450841800 0.108641130
0.560405910 0.398696150 0.015516420
0.527846450 0.360515320 0.430718550
0.149487460 0.936128970 0.635325550
0.750159910 0.145958930 0.455143230
0.128386000 0.054436800 0.357239410
0.968928660 0.183002510 0.914812250
0.235619740 0.179757040 0.242798150
0.315924760 0.151152510 0.052476400
0.694217540 0.150970210 0.746863950
0.687451410 0.213153580 0.893046750
0.748515630 0.288544020 0.055921780
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)
0.98636182 0.46036486 0.13914213
0.47174708 0.66303447 0.73523081
0.12165486 0.47399508 0.23059925
0.95027123 0.68296375 0.34096309
0.00635044 0.23882474 0.43130394
0.25635044 0.23882474 0.31631854
0.00635044 0.31174210 0.06192108
0.25635044 0.31174210 0.18570140
0.00635044 0.38824623 0.43553353
0.25635044 0.38824623 0.31208895
0.83288933 0.46688457 0.60805413
0.84117908 0.53807858 0.24043575
0.09482907 0.43918891 0.62758844
0.00057364 0.30899719 0.85986157
0.25635044 0.23882474 0.81631854
0.00635044 0.31174210 0.56192108
0.25635044 0.31174210 0.68570140
0.00635044 0.38824623 0.93553353
0.25635044 0.38824623 0.81208895
0.41420266 0.46703511 0.12605734
0.27756545 0.61300048 0.77612300
0.68453723 0.39311917 0.16888926
0.71124874 0.48769084 0.18538640
0.50635044 0.23882474 0.43130394
0.75635044 0.23882474 0.31631854
0.50635044 0.31174210 0.06192108
0.75635044 0.31174210 0.18570140
0.50635044 0.38824623 0.43553353
0.75635044 0.38824623 0.31208895
0.37050249 0.37390388 0.75563785
0.37658516 0.49771706 0.08441915
0.59539028 0.45553098 0.62437486
0.58718807 0.45279800 0.77470001
0.50635044 0.23882474 0.93130394
0.75635044 0.23882474 0.81631854
0.75635044 0.31174210 0.68570140
0.50635044 0.38824623 0.93553353
0.75635044 0.38824623 0.81208895
0.11389473 0.47134175 0.82606052
0.14423113 0.35369748 0.39011707
0.83385405 0.51073646 0.31871593
0.68471410 0.34305806 0.04136065
0.14415618 0.80227912 0.72718074
0.67700288 0.04303898 0.94394283
0.00655081 0.63526569 0.14621003
0.33696306 0.59390617 0.20305963
0.17553998 0.58925359 0.97244500
0.58516014 0.47761501 0.11059542
0.86537125 0.16915479 0.55198669
0.22133258 0.11065627 0.29615713
0.11720447 0.16237135 0.97608526
0.47025377 0.09667641 0.25442795
0.49013834 0.18659410 0.03762242
0.58937891 0.12775441 0.83412282
0.19854637 0.71904093 0.79799092
0.81556293 0.52966593 0.27827609
0.74808757 0.69290167 0.56936210
0.69762393 0.77170936 0.01085740
0.35047900 0.66422267 0.38400666
0.28081561 0.54809194 0.02200100
0.42254607 0.60727498 0.54399044
0.75057719 0.45881711 0.07538071
0.38304524 0.41607848 0.94835092
0.12358870 0.45084180 0.10864113
0.56040591 0.39869615 0.01551642
0.52784645 0.36051532 0.43071855
0.14948746 0.93612897 0.63532555
0.75015991 0.14595893 0.45514323
0.12838600 0.05443680 0.35723941
0.96892866 0.18300251 0.91481225
0.23561974 0.17975704 0.24279815
0.31592476 0.15115251 0.05247640
0.69421754 0.15097021 0.74686395
0.68745141 0.21315358 0.89304675
0.74851563 0.28854402 0.05592178
position of ions in cartesian coordinates (Angst):
7.55858926 11.65929252 1.50791944
3.61504505 16.79214359 7.96788745
0.93225336 12.00449420 2.49906403
7.28202346 17.29687653 3.69510566
0.04866406 6.04852313 4.67415294
1.96443906 6.04852313 3.42802626
0.04866406 7.89524277 0.67105484
1.96443906 7.89524277 2.01249435
0.04866406 9.83280167 4.71999010
1.96443906 9.83280167 3.38218909
6.38251422 11.82441200 6.58964070
6.44603941 13.62748573 2.60566474
0.72668465 11.12298617 6.80133910
0.00439586 7.82572463 9.31854340
1.96443906 6.04852313 8.84665626
0.04866406 7.89524277 6.08968484
1.96443906 7.89524277 7.43112435
0.04866406 9.83280167 10.13862010
1.96443906 9.83280167 8.80081909
3.17407640 11.82822460 1.36611617
2.12701180 15.52497276 8.41104674
5.24567725 9.95621472 1.83029682
5.45037022 12.35135575 2.00908062
3.88021406 6.04852313 4.67415294
5.79598906 6.04852313 3.42802626
3.88021406 7.89524277 0.67105484
5.79598906 7.89524277 2.01249435
3.88021406 9.83280167 4.71999010
5.79598906 9.83280167 3.38218909
2.83919763 9.46956445 8.18904385
2.88580974 12.60528180 0.91487228
4.56253525 11.53686871 6.76651270
4.49968090 11.46765271 8.39562543
3.88021406 6.04852313 10.09278294
5.79598906 6.04852313 8.84665626
5.79598906 7.89524277 7.43112435
3.88021406 9.83280167 10.13862010
5.79598906 9.83280167 8.80081909
0.87278671 11.93729543 8.95223263
1.10525757 8.95781312 4.22780012
6.38990697 12.93501373 3.45400740
5.24703262 8.68835704 0.44823612
1.10468322 20.31868145 7.88064675
5.18794077 1.09001382 10.22975387
0.05019951 16.08886592 1.58451611
2.58218163 15.04138644 2.20061001
1.34518042 14.92355427 10.53863930
4.48414067 12.09617327 1.19855132
6.63142643 4.28404804 5.98202328
1.69609369 2.80250283 3.20953182
0.89814957 4.11224928 10.57808974
3.60360166 2.44844609 2.75730185
3.75597911 4.72571950 0.40772395
4.51646953 3.23553374 9.03960587
1.52148069 18.21057440 8.64803508
6.24974029 13.41442528 3.01575034
5.73266986 17.54856627 6.17032511
5.34596194 19.54446559 0.11766447
2.68575562 16.82223618 4.16158002
2.15191810 13.88108609 0.23843056
3.23801279 15.37996760 5.89536584
5.75174806 11.62009389 0.81692035
2.93531398 10.53768680 10.27752549
0.94707257 11.41810960 1.17737217
4.29444653 10.09745843 0.16815548
4.04494013 9.13048310 4.66780891
1.14553735 23.70858952 6.88518817
5.74855041 3.69658505 4.93250552
0.98383476 1.37867728 3.87149637
7.42499721 4.63475817 9.91405820
1.80557763 4.55256275 2.63126668
2.42096303 3.82811870 0.56870039
5.31985843 3.82350173 8.09395881
5.26800890 5.39837020 9.67817982
5.73595012 7.30772356 0.60603887
--------------------------------------------------------------------------------------------------------
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 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 2355
Maximum index for augmentation-charges 1520 (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 : 3168
total energy-change (2. order) : 0.2787444E+04 (-0.1035989E+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 = 21619.33146174
-Hartree energ DENC = -31954.62332478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.99037510
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00615399
eigenvalues EBANDS = -530.12374646
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2787.44385412 eV
energy without entropy = 2787.43770013 energy(sigma->0) = 2787.44180279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.2011368E+04 (-0.1941444E+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 = 21619.33146174
-Hartree energ DENC = -31954.62332478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.99037510
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00076074
eigenvalues EBANDS = -2541.48445807
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 776.07622779 eV
energy without entropy = 776.07698853 energy(sigma->0) = 776.07648137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.3480979E+03 (-0.3279716E+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 = 21619.33146174
-Hartree energ DENC = -31954.62332478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.99037510
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.04679546
eigenvalues EBANDS = -2889.53630202
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.97834912 eV
energy without entropy = 428.02514458 energy(sigma->0) = 427.99394761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) :-0.2349872E+02 (-0.2292518E+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 = 21619.33146174
-Hartree energ DENC = -31954.62332478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.99037510
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.03226983
eigenvalues EBANDS = -2913.04954922
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.47962754 eV
energy without entropy = 404.51189737 energy(sigma->0) = 404.49038415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) :-0.9991474E+00 (-0.9866843E+00)
number of electron 299.0000128 magnetization 0.4133673
augmentation part -3.5190565 magnetization 0.3073351
Broyden mixing:
rms(total) = 0.26201E+03 rms(broyden)= 0.26201E+03
rms(prec ) = 0.26203E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -31954.62332478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.99037510
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.03006061
eigenvalues EBANDS = -2914.05090585
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.48048013 eV
energy without entropy = 403.51054074 energy(sigma->0) = 403.49050033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4626
total energy-change (2. order) :-0.2497946E+02 (-0.5857581E+02)
number of electron 299.0000031 magnetization 0.3638365
augmentation part -11.7680943 magnetization 0.3210799
Broyden mixing:
rms(total) = 0.86067E+02 rms(broyden)= 0.86067E+02
rms(prec ) = 0.86342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32437.19582110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.56731359
PAW double counting = 1774303.21771674 -1773640.89729459
entropy T*S EENTRO = 0.04201055
eigenvalues EBANDS = -2474.76999472
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.50101611 eV
energy without entropy = 378.45900555 energy(sigma->0) = 378.48701259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5589
total energy-change (2. order) :-0.1558840E+04 (-0.1469274E+04)
number of electron 299.0000166 magnetization 0.3274166
augmentation part -0.9908089 magnetization 1.1727781
Broyden mixing:
rms(total) = 0.73340E+02 rms(broyden)= 0.73339E+02
rms(prec ) = 0.77983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
1.5438 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -33413.38400969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.97234271
PAW double counting = 3532137.38404905 -3531475.77839687
entropy T*S EENTRO = -0.00800800
eigenvalues EBANDS = -3020.06209622
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1180.33903339 eV
energy without entropy = -1180.33102539 energy(sigma->0) = -1180.33636406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4581
total energy-change (2. order) : 0.1486534E+04 (-0.1114015E+04)
number of electron 299.0000175 magnetization 0.3052705
augmentation part 0.3944577 magnetization 0.1766805
Broyden mixing:
rms(total) = 0.35935E+02 rms(broyden)= 0.35935E+02
rms(prec ) = 0.36319E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
1.9314 0.7328 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -31877.86010786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.32856163
PAW double counting = 4137114.13475787 -4136449.95450961
entropy T*S EENTRO = 0.00647568
eigenvalues EBANDS = -3067.99701031
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.19525302 eV
energy without entropy = 306.18877734 energy(sigma->0) = 306.19309446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) : 0.1278873E+03 (-0.2509407E+03)
number of electron 299.0000133 magnetization 0.2917949
augmentation part -4.9558531 magnetization -0.0192081
Broyden mixing:
rms(total) = 0.22316E+02 rms(broyden)= 0.22315E+02
rms(prec ) = 0.22778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
2.4279 0.7591 0.7591 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -31654.47398762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.02431316
PAW double counting = 5156007.38955056 -5155347.07024863
entropy T*S EENTRO = 0.08457958
eigenvalues EBANDS = -3182.40869483
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.08259785 eV
energy without entropy = 433.99801827 energy(sigma->0) = 434.05440465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4761
total energy-change (2. order) :-0.1364618E+03 (-0.1378691E+03)
number of electron 299.0000011 magnetization 0.2654219
augmentation part -7.1997573 magnetization 0.2964717
Broyden mixing:
rms(total) = 0.18462E+02 rms(broyden)= 0.18460E+02
rms(prec ) = 0.19755E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0059
2.6158 1.1114 0.5132 0.5132 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32223.20858990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.58226125
PAW double counting = 6158938.69927707 -6158281.31731838
entropy T*S EENTRO = 0.03634931
eigenvalues EBANDS = -2752.70823514
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.62082984 eV
energy without entropy = 297.58448054 energy(sigma->0) = 297.60871341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) : 0.1089745E+03 (-0.9155395E+02)
number of electron 299.0000073 magnetization 0.2552373
augmentation part -8.0024633 magnetization 0.2869851
Broyden mixing:
rms(total) = 0.13023E+02 rms(broyden)= 0.13021E+02
rms(prec ) = 0.13685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
2.5942 1.1391 0.5136 0.5136 0.2902 0.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -31985.93542322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.17664461
PAW double counting = 6306513.29782426 -6305855.33433591
entropy T*S EENTRO = -0.03328381
eigenvalues EBANDS = -2881.11322482
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.59528675 eV
energy without entropy = 406.62857056 energy(sigma->0) = 406.60638135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) : 0.2664178E+02 (-0.4417850E+02)
number of electron 299.0000126 magnetization 0.2489528
augmentation part -6.7070575 magnetization 0.1542192
Broyden mixing:
rms(total) = 0.12115E+02 rms(broyden)= 0.12114E+02
rms(prec ) = 0.13518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
2.6199 1.1537 0.5321 0.5321 0.4581 0.2932 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -31982.53955567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.74630387
PAW double counting = 6227220.68922213 -6226563.22075351
entropy T*S EENTRO = -0.00787114
eigenvalues EBANDS = -2856.96736827
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.23706305 eV
energy without entropy = 433.24493419 energy(sigma->0) = 433.23968676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) : 0.4085074E+02 (-0.2509250E+02)
number of electron 299.0000160 magnetization 0.2426759
augmentation part -4.5454307 magnetization 0.1438793
Broyden mixing:
rms(total) = 0.13987E+02 rms(broyden)= 0.13986E+02
rms(prec ) = 0.14426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7681
2.4452 1.2571 0.6130 0.6130 0.4525 0.2926 0.2358 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32008.73584280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.66703885
PAW double counting = 6267094.22622728 -6266436.86299790
entropy T*S EENTRO = -0.02831266
eigenvalues EBANDS = -2789.71539796
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.08780044 eV
energy without entropy = 474.11611309 energy(sigma->0) = 474.09723799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) :-0.1193916E+02 (-0.9592498E+01)
number of electron 299.0000014 magnetization 0.2363312
augmentation part -8.7507417 magnetization 0.0396618
Broyden mixing:
rms(total) = 0.10772E+02 rms(broyden)= 0.10770E+02
rms(prec ) = 0.11636E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
2.4742 1.3500 0.7159 0.7159 0.3924 0.2950 0.3013 0.3013 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32024.39019098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.54557325
PAW double counting = 6086827.79645434 -6086171.19731024
entropy T*S EENTRO = -0.06149552
eigenvalues EBANDS = -2789.08148015
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 462.14863632 eV
energy without entropy = 462.21013184 energy(sigma->0) = 462.16913483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) : 0.1393479E+02 (-0.7088762E+01)
number of electron 299.0000056 magnetization 0.2299190
augmentation part -6.3826105 magnetization 0.0334415
Broyden mixing:
rms(total) = 0.10122E+02 rms(broyden)= 0.10121E+02
rms(prec ) = 0.11291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7226
2.5094 1.4804 0.7440 0.7440 0.3782 0.3782 0.4146 0.2889 0.1440 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32020.72911147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.61514230
PAW double counting = 6070389.71928728 -6069733.44886933
entropy T*S EENTRO = -0.00790252
eigenvalues EBANDS = -2778.60220581
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.08342608 eV
energy without entropy = 476.09132860 energy(sigma->0) = 476.08606025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4356
total energy-change (2. order) :-0.7284570E+00 (-0.2276113E+01)
number of electron 299.0000169 magnetization 0.2183594
augmentation part -8.0346464 magnetization 0.3045549
Broyden mixing:
rms(total) = 0.96933E+01 rms(broyden)= 0.96914E+01
rms(prec ) = 0.10482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6937
2.5617 1.5831 0.7690 0.7690 0.4217 0.4217 0.3778 0.2910 0.1588 0.1588
0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32028.42588003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.15977431
PAW double counting = 6051633.40883178 -6050977.21597937
entropy T*S EENTRO = -0.01187872
eigenvalues EBANDS = -2772.09698450
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.35496910 eV
energy without entropy = 475.36684782 energy(sigma->0) = 475.35892868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) : 0.5966855E+01 (-0.1201185E+01)
number of electron 299.0000087 magnetization 0.1477312
augmentation part -6.0781851 magnetization 0.3512869
Broyden mixing:
rms(total) = 0.80758E+01 rms(broyden)= 0.80742E+01
rms(prec ) = 0.93684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7325
2.6954 1.8828 0.8181 0.8181 0.5454 0.5454 0.4421 0.2941 0.2324 0.2324
0.1632 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32009.80063724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.09850878
PAW double counting = 6040352.07564101 -6039695.85564409
entropy T*S EENTRO = 0.03610480
eigenvalues EBANDS = -2784.76923506
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 481.32182384 eV
energy without entropy = 481.28571904 energy(sigma->0) = 481.30978891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.3132054E+01 (-0.3000483E+01)
number of electron 299.0000061 magnetization 0.0442201
augmentation part -6.8337530 magnetization 0.8715252
Broyden mixing:
rms(total) = 0.64759E+01 rms(broyden)= 0.64745E+01
rms(prec ) = 0.71899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
2.4211 2.4211 0.8567 0.8113 0.8113 0.5232 0.5232 0.2825 0.2911 0.2911
0.1873 0.1873 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32187.60697210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.84774733
PAW double counting = 6012902.19109012 -6012245.90892593
entropy T*S EENTRO = 0.03034437
eigenvalues EBANDS = -2610.90059956
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.18976985 eV
energy without entropy = 478.15942547 energy(sigma->0) = 478.17965506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.1156043E+02 (-0.4511344E+01)
number of electron 299.0000074 magnetization 0.0017034
augmentation part -9.3773679 magnetization 0.6471355
Broyden mixing:
rms(total) = 0.82968E+01 rms(broyden)= 0.82941E+01
rms(prec ) = 0.91459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
2.6755 2.2399 1.0490 0.7440 0.7440 0.6181 0.4403 0.4403 0.2820 0.2820
0.2011 0.2011 0.1582 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32145.05720241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.05342860
PAW double counting = 5943106.41874382 -5942450.36453524
entropy T*S EENTRO = -0.04785552
eigenvalues EBANDS = -2667.91032558
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 466.62933930 eV
energy without entropy = 466.67719482 energy(sigma->0) = 466.64529114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) : 0.2239117E+02 (-0.5756240E+01)
number of electron 299.0000030 magnetization -0.0036667
augmentation part -7.9268777 magnetization 0.5042588
Broyden mixing:
rms(total) = 0.62821E+01 rms(broyden)= 0.62791E+01
rms(prec ) = 0.66424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
2.8000 2.1893 1.1050 0.7581 0.7581 0.6058 0.4402 0.4402 0.2758 0.2758
0.2044 0.2044 0.1299 0.1299 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32168.01053597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.83902980
PAW double counting = 6010765.61915628 -6010109.18404877
entropy T*S EENTRO = -0.07354564
eigenvalues EBANDS = -2621.70662762
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.02051371 eV
energy without entropy = 489.09405936 energy(sigma->0) = 489.04502893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) : 0.2065731E+01 (-0.3926034E+00)
number of electron 299.0000039 magnetization 0.0681206
augmentation part -7.8010102 magnetization 1.1393180
Broyden mixing:
rms(total) = 0.67193E+01 rms(broyden)= 0.67190E+01
rms(prec ) = 0.70180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
2.5325 2.5325 1.0617 0.7258 0.6705 0.6705 0.4642 0.4642 0.1747 0.2738
0.2266 0.2266 0.1775 0.1775 0.1743 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32166.17426656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.88828640
PAW double counting = 6016790.47482921 -6016134.02265376
entropy T*S EENTRO = -0.05949712
eigenvalues EBANDS = -2621.55753884
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.08624496 eV
energy without entropy = 491.14574208 energy(sigma->0) = 491.10607733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4860
total energy-change (2. order) :-0.1404409E+01 (-0.1889507E+01)
number of electron 299.0000065 magnetization 0.0641192
augmentation part -7.7183383 magnetization 1.8613502
Broyden mixing:
rms(total) = 0.74792E+01 rms(broyden)= 0.74783E+01
rms(prec ) = 0.77911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
2.5336 2.5336 1.0564 0.7568 0.6601 0.6601 0.4623 0.4623 0.1890 0.1890
0.2726 0.2308 0.2308 0.1947 0.1947 0.1405 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32159.70594623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.20360133
PAW double counting = 5972518.11465343 -5971861.57780382
entropy T*S EENTRO = 0.00792786
eigenvalues EBANDS = -2628.89768237
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.68183582 eV
energy without entropy = 489.67390797 energy(sigma->0) = 489.67919320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.3572116E+00 (-0.8777642E-01)
number of electron 299.0000066 magnetization 0.0614868
augmentation part -7.7573578 magnetization 1.8757482
Broyden mixing:
rms(total) = 0.77210E+01 rms(broyden)= 0.77210E+01
rms(prec ) = 0.80380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6048
2.5337 2.5337 1.0560 0.7573 0.6600 0.6600 0.4623 0.4623 0.1867 0.1867
0.2726 0.2309 0.2309 0.1947 0.1947 0.1404 0.1203 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32159.37379381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.18657794
PAW double counting = 5976615.08134485 -5975958.57179088
entropy T*S EENTRO = -0.00463052
eigenvalues EBANDS = -2629.53016895
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.32462426 eV
energy without entropy = 489.32925478 energy(sigma->0) = 489.32616777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) : 0.4213549E+00 (-0.8722047E-01)
number of electron 299.0000067 magnetization 0.1406747
augmentation part -7.6584518 magnetization 2.3703482
Broyden mixing:
rms(total) = 0.75518E+01 rms(broyden)= 0.75518E+01
rms(prec ) = 0.78664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.6267 2.4489 1.0700 0.7547 0.6639 0.6639 0.3854 0.4572 0.4572 0.3009
0.3009 0.2741 0.2315 0.2315 0.2181 0.1833 0.1833 0.1240 0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32159.22432384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.12185644
PAW double counting = 5986619.79409491 -5985963.31815200
entropy T*S EENTRO = 0.00173085
eigenvalues EBANDS = -2629.16631279
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.74597919 eV
energy without entropy = 489.74424834 energy(sigma->0) = 489.74540224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) :-0.1850610E+00 (-0.6514090E+00)
number of electron 299.0000063 magnetization -0.0738318
augmentation part -7.4761648 magnetization 1.1197441
Broyden mixing:
rms(total) = 0.77190E+01 rms(broyden)= 0.77186E+01
rms(prec ) = 0.80121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
2.5430 2.5430 0.9472 0.9472 0.5913 0.5913 0.6452 0.6452 0.4587 0.4587
0.3596 0.3596 0.2772 0.2449 0.2449 0.2366 0.1914 0.1914 0.1302 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32155.42530183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.76195062
PAW double counting = 5965303.86366709 -5964647.24665620
entropy T*S EENTRO = 0.06740170
eigenvalues EBANDS = -2632.99722884
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.56091817 eV
energy without entropy = 489.49351647 energy(sigma->0) = 489.53845094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) : 0.1694422E+01 (-0.4099885E+01)
number of electron 299.0000027 magnetization -0.0657926
augmentation part -7.5824195 magnetization 2.0248585
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81235E+01
rms(prec ) = 0.84354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
2.5387 2.5387 0.9497 0.9497 0.5484 0.5484 0.6416 0.6416 0.4612 0.4612
0.3502 0.3502 0.2770 0.2456 0.2456 0.2373 0.1916 0.1916 0.1302 0.1224
0.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32154.42642529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.09533137
PAW double counting = 5941493.55779335 -5940836.71046836
entropy T*S EENTRO = 0.02191776
eigenvalues EBANDS = -2633.81989414
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.25534033 eV
energy without entropy = 491.23342256 energy(sigma->0) = 491.24803440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.8144534E+00 (-0.2636447E+00)
number of electron 299.0000023 magnetization -0.1439941
augmentation part -7.5727341 magnetization 1.6730668
Broyden mixing:
rms(total) = 0.83976E+01 rms(broyden)= 0.83974E+01
rms(prec ) = 0.87010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
2.5275 2.5275 0.9585 0.9585 0.6086 0.6086 0.6387 0.6387 0.4596 0.4596
0.3470 0.3470 0.2767 0.2454 0.2454 0.2374 0.1916 0.1916 0.1302 0.1224
0.1493 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32154.00911857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.91135268
PAW double counting = 5942510.23853627 -5941853.41046735
entropy T*S EENTRO = 0.03168423
eigenvalues EBANDS = -2634.85818592
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.44088697 eV
energy without entropy = 490.40920274 energy(sigma->0) = 490.43032556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) : 0.1926779E+01 (-0.2882554E+00)
number of electron 299.0000026 magnetization -0.0535996
augmentation part -6.7871462 magnetization 3.6776012
Broyden mixing:
rms(total) = 0.78536E+01 rms(broyden)= 0.78522E+01
rms(prec ) = 0.80645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5852
2.5022 2.5022 0.9685 0.9685 0.6124 0.6124 0.6523 0.6523 0.3553 0.4406
0.4406 0.3909 0.3909 0.2756 0.2433 0.2433 0.2378 0.1916 0.1916 0.1225
0.1301 0.1672 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32152.11341705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.74191303
PAW double counting = 5932305.64992288 -5931648.74158016
entropy T*S EENTRO = -0.00633400
eigenvalues EBANDS = -2634.69992388
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.36766644 eV
energy without entropy = 492.37400044 energy(sigma->0) = 492.36977778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.5305753E+03 (-0.5283610E+03)
number of electron 299.0000112 magnetization -0.0513626
augmentation part -6.7194997 magnetization 2.4499282
Broyden mixing:
rms(total) = 0.92517E+01 rms(broyden)= 0.90888E+01
rms(prec ) = 0.94320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5628
2.4983 2.4983 0.9705 0.9705 0.6258 0.6258 0.6515 0.6515 0.3616 0.4414
0.4414 0.3927 0.3927 0.2756 0.2435 0.2435 0.2380 0.1916 0.1916 0.1301
0.1225 0.1668 0.1668 0.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32155.65773759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.66453548
PAW double counting = 5951276.36710107 -5950619.37750940
entropy T*S EENTRO = -0.03359524
eigenvalues EBANDS = -3161.70751517
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.20763522 eV
energy without entropy = -38.17403998 energy(sigma->0) = -38.19643681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.5338692E+03 (-0.4368840E+03)
number of electron 299.0000077 magnetization -0.0557769
augmentation part -6.5087685 magnetization 0.8746591
Broyden mixing:
rms(total) = 0.75405E+01 rms(broyden)= 0.74131E+01
rms(prec ) = 0.77500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5376
2.4956 2.4956 0.9672 0.9672 0.6023 0.6023 0.6543 0.6543 0.3446 0.4391
0.4391 0.3904 0.3904 0.2753 0.2430 0.2430 0.2384 0.1915 0.1915 0.1301
0.1225 0.1659 0.1659 0.0150 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32156.53448054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.55745668
PAW double counting = 5951108.68980936 -5950451.79224032
entropy T*S EENTRO = -0.00128510
eigenvalues EBANDS = -2631.79480317
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 495.66154254 eV
energy without entropy = 495.66282764 energy(sigma->0) = 495.66197091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.4428222E+01 (-0.8182091E+00)
number of electron 299.0000066 magnetization -0.0595763
augmentation part -6.4488716 magnetization 0.7782074
Broyden mixing:
rms(total) = 0.75336E+01 rms(broyden)= 0.75285E+01
rms(prec ) = 0.78380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5258
2.4993 2.4993 0.9699 0.9699 0.5015 0.5015 0.6581 0.6581 0.3652 0.3652
0.3908 0.3908 0.4306 0.4306 0.2754 0.2418 0.2418 0.2384 0.1914 0.1914
0.1745 0.1745 0.1300 0.1225 0.0048 0.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32157.02774670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.65263530
PAW double counting = 5951392.75727103 -5950735.82689674
entropy T*S EENTRO = -0.02964897
eigenvalues EBANDS = -2631.82937858
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.23332097 eV
energy without entropy = 491.26296994 energy(sigma->0) = 491.24320396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.4170551E+01 (-0.4363784E+00)
number of electron 299.0000061 magnetization -0.0624480
augmentation part -6.2966060 magnetization 0.9124351
Broyden mixing:
rms(total) = 0.76518E+01 rms(broyden)= 0.76513E+01
rms(prec ) = 0.79590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5187
2.4926 2.4926 0.9770 0.9770 0.6179 0.6179 0.6581 0.6581 0.3741 0.3903
0.3903 0.4290 0.4290 0.2170 0.2170 0.2755 0.2416 0.2416 0.2383 0.1912
0.1912 0.1763 0.1763 0.1299 0.1225 0.0047 0.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32157.88323860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.96778614
PAW double counting = 5940389.33808597 -5939732.17024296
entropy T*S EENTRO = -0.02768057
eigenvalues EBANDS = -2632.69902547
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.06277014 eV
energy without entropy = 487.09045071 energy(sigma->0) = 487.07199700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) : 0.7657953E+00 (-0.8928767E+00)
number of electron 299.0000069 magnetization -0.0633730
augmentation part -6.2542597 magnetization 0.1114336
Broyden mixing:
rms(total) = 0.75228E+01 rms(broyden)= 0.75221E+01
rms(prec ) = 0.78282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5180
2.4615 2.4615 0.9907 0.9907 0.6484 0.6484 0.6622 0.6622 0.3702 0.3702
0.3862 0.3862 0.4301 0.4301 0.2557 0.2557 0.2751 0.2440 0.2440 0.2405
0.1912 0.1912 0.1765 0.1765 0.1296 0.1226 0.0047 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32158.86609841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.31700804
PAW double counting = 5954947.17538506 -5954290.13039346
entropy T*S EENTRO = 0.00141268
eigenvalues EBANDS = -2631.20583411
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.82856544 eV
energy without entropy = 487.82715275 energy(sigma->0) = 487.82809454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) : 0.1007186E+01 (-0.2134744E+00)
number of electron 299.0000064 magnetization -0.0474102
augmentation part -6.0810694 magnetization 0.8774991
Broyden mixing:
rms(total) = 0.72982E+01 rms(broyden)= 0.72980E+01
rms(prec ) = 0.75838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5152
2.4315 2.4315 1.0013 1.0013 0.5783 0.5783 0.6652 0.6652 0.5048 0.5048
0.3949 0.3949 0.4328 0.4328 0.2883 0.2593 0.2593 0.2469 0.2469 0.2754
0.2491 0.1916 0.1916 0.1994 0.1532 0.1288 0.1228 0.1048 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32156.16097644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.81489485
PAW double counting = 5965286.74234780 -5964629.70054507
entropy T*S EENTRO = -0.02917046
eigenvalues EBANDS = -2633.36788527
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 488.83575104 eV
energy without entropy = 488.86492149 energy(sigma->0) = 488.84547452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.8381760E+00 (-0.2113327E+00)
number of electron 299.0000056 magnetization -0.0474444
augmentation part -5.8154119 magnetization 0.5631779
Broyden mixing:
rms(total) = 0.72942E+01 rms(broyden)= 0.72939E+01
rms(prec ) = 0.75813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4966
2.4203 2.4203 1.0029 1.0029 0.5571 0.5571 0.6662 0.6662 0.4628 0.4628
0.3919 0.3919 0.4323 0.4323 0.2669 0.2546 0.2546 0.2468 0.2468 0.2755
0.1370 0.2514 0.1915 0.1915 0.2009 0.1507 0.1228 0.1286 0.1055 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32154.85272982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.89466003
PAW double counting = 5953203.29155132 -5952546.19485747
entropy T*S EENTRO = 0.01194568
eigenvalues EBANDS = -2634.69008033
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.99757505 eV
energy without entropy = 487.98562937 energy(sigma->0) = 487.99359315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) :-0.1096843E-01 (-0.6376646E-02)
number of electron 299.0000056 magnetization -0.0595759
augmentation part -5.8101320 magnetization 0.5468377
Broyden mixing:
rms(total) = 0.72870E+01 rms(broyden)= 0.72869E+01
rms(prec ) = 0.75749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4816
2.4202 2.4202 1.0033 1.0033 0.5535 0.5535 0.6665 0.6665 0.4576 0.4576
0.3923 0.3923 0.4324 0.4324 0.2530 0.1841 0.2550 0.2550 0.2469 0.2469
0.2755 0.2512 0.1915 0.1915 0.2009 0.1507 0.1286 0.1228 0.1054 0.0047
0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 21619.33146174
-Hartree energ DENC = -32154.85391149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.89416101
PAW double counting = 5953247.42911304 -5952590.33314538
entropy T*S EENTRO = 0.01080039
eigenvalues EBANDS = -2634.69749657
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.98660662 eV
energy without entropy = 487.97580623 energy(sigma->0) = 487.98300649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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