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 19:01:21
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 0.221 0.472 0.108-
2 0.959 0.590 0.430- 23 2.36 11 2.43
3 0.562 0.469 0.238- 22 2.11
4 0.358 0.565 0.346- 58 0.64 56 1.17
5 0.001 0.237 0.432- 49 1.99 25 2.29 6 2.29 16 2.33
6 0.251 0.237 0.317- 5 2.29 24 2.29 8 2.33
7 0.001 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.251 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.001 0.387 0.437- 10 2.34 29 2.34 16 2.37
10 0.251 0.387 0.313- 9 2.34 28 2.34 8 2.37
11 0.056 0.502 0.484- 2 2.43
12 0.035 0.558 0.979- 45 2.02 46 2.17
13 0.211 0.493 0.748- 30 2.62
14 0.171 0.603 0.774- 31 2.20 39 2.27
15 0.251 0.237 0.817- 51 2.17 34 2.29 17 2.33
16 0.001 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.251 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.001 0.387 0.937- 19 2.34 38 2.34 7 2.37
19 0.251 0.387 0.813- 18 2.34 37 2.34 17 2.37
20 0.735 0.504 0.867- 48 1.29 65 1.55 33 1.62 32 2.08
21 0.762 0.688 0.757- 43 1.66 57 1.95 59 2.20 39 2.27
22 0.831 0.473 0.197- 23 1.83 3 2.11 29 2.59
23 0.852 0.539 0.264- 22 1.83 2 2.36
24 0.501 0.237 0.432- 6 2.29 25 2.29
25 0.751 0.237 0.317- 52 2.08 24 2.29 5 2.29 27 2.33
26 0.501 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.751 0.310 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.501 0.387 0.437- 10 2.34 29 2.34
29 0.751 0.387 0.313- 9 2.34 28 2.34 27 2.37 22 2.59
30 0.475 0.448 0.639- 13 2.62
31 0.430 0.595 0.860- 44 2.17 14 2.20 33 2.40
32 0.829 0.495 0.688- 20 2.08 40 2.50 33 2.53
33 0.726 0.566 0.834- 20 1.62 43 1.64 57 1.97 40 2.01 48 2.08 31 2.40 32 2.53
34 0.501 0.237 0.932- 74 0.41 35 2.29 15 2.29 26 2.33
35 0.751 0.237 0.817- 54 1.66 34 2.29 36 2.33
36 0.751 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37
38 0.751 0.387 0.813- 18 2.34 37 2.34 36 2.37
39 0.056 0.685 0.781- 41 1.73 57 2.12 14 2.27 21 2.27
40 0.768 0.591 0.661- 43 1.73 33 2.01 57 2.41 32 2.50
41 0.142 0.670 0.638- 39 1.73
42 0.211 0.623 0.525- 67 1.24 56 1.61
43 0.795 0.626 0.797- 57 0.81 33 1.64 21 1.66 40 1.73
44 0.338 0.519 0.926- 31 2.17
45 0.023 0.613 0.114- 62 1.00 12 2.02
46 0.770 0.553 0.049- 48 1.30 12 2.17
47 0.564 0.606 0.097- 64 0.85
48 0.707 0.514 0.982- 20 1.29 46 1.30 33 2.08
49 0.045 0.173 0.533- 68 0.72 5 1.99
50 0.315 0.212 0.122-
51 0.148 0.172 0.925- 15 2.17
52 0.680 0.188 0.171- 71 0.98 53 1.03 25 2.08
53 0.723 0.219 0.117- 52 1.03 71 1.10
54 0.859 0.185 0.766- 73 0.29 35 1.66
55 0.294 0.678 0.976-
56 0.299 0.577 0.442- 58 1.02 4 1.17 42 1.61
57 0.869 0.631 0.850- 43 0.81 21 1.95 33 1.97 39 2.12 40 2.41
58 0.328 0.589 0.354- 4 0.64 56 1.02
59 0.848 0.741 0.609- 21 2.20
60 0.149 0.680 0.426-
61 0.232 0.574 0.102-
62 0.897 0.615 0.091- 45 1.00
63 0.720 0.633 0.163-
64 0.468 0.623 0.088- 47 0.85
65 0.727 0.452 0.941- 20 1.55
66 0.378 0.651 0.437-
67 0.177 0.639 0.420- 42 1.24
68 0.070 0.148 0.507- 49 0.72
69 0.273 0.164 0.245-
70 0.160 0.169 0.769-
71 0.623 0.190 0.090- 52 0.98 53 1.10
72 0.451 0.166 0.086-
73 0.878 0.187 0.743- 54 0.29
74 0.545 0.245 0.943- 34 0.41
75 0.386 0.795 0.824-
-----------------------------------------------------------------------------
| |
| 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)
0.221420380 0.471912430 0.107835730
0.958864870 0.590204250 0.429774950
0.561639870 0.469468590 0.238472840
0.358179490 0.565496480 0.345515780
0.000907210 0.237357110 0.432322880
0.250907210 0.237357110 0.317337480
0.000907210 0.310274470 0.062940020
0.250907210 0.310274470 0.186720340
0.000907210 0.386778600 0.436552470
0.250907210 0.386778600 0.313107890
0.056451130 0.502120910 0.484466740
0.034750250 0.558328180 0.978868850
0.210546680 0.492738650 0.748173060
0.171228790 0.602950320 0.773719940
0.250907210 0.237357110 0.817337480
0.000907210 0.310274470 0.562940020
0.250907210 0.310274470 0.686720340
0.000907210 0.386778600 0.936552470
0.250907210 0.386778600 0.813107890
0.734765170 0.503836250 0.867169720
0.761873280 0.688107480 0.757242160
0.830688250 0.472794230 0.196543690
0.852371690 0.538908160 0.263880390
0.500907210 0.237357110 0.432322880
0.750907210 0.237357110 0.317337480
0.500907210 0.310274470 0.062940020
0.750907210 0.310274470 0.186720340
0.500907210 0.386778600 0.436552470
0.750907210 0.386778600 0.313107890
0.475303980 0.447500640 0.638597890
0.429693770 0.594839160 0.859694930
0.828615280 0.494881090 0.688146130
0.726113110 0.566239780 0.834405060
0.500907210 0.237357110 0.932322880
0.750907210 0.237357110 0.817337480
0.750907210 0.310274470 0.686720340
0.500907210 0.386778600 0.936552470
0.750907210 0.386778600 0.813107890
0.055867370 0.685251350 0.781307860
0.768472850 0.591103060 0.660628470
0.142156140 0.669804070 0.637993370
0.211460010 0.622719730 0.524744160
0.794509890 0.625538730 0.797407760
0.337792450 0.518894070 0.925542080
0.022950640 0.613036020 0.114400210
0.769606120 0.552647100 0.048777870
0.564010410 0.606246510 0.097261040
0.707066900 0.514284620 0.982385750
0.045117750 0.173034630 0.533004760
0.315091440 0.212498790 0.122082960
0.147986350 0.172432640 0.925374790
0.680311270 0.188431140 0.171227180
0.722812060 0.219113620 0.116688170
0.859404020 0.185169020 0.765830010
0.294453570 0.678273860 0.975585010
0.299071370 0.576902960 0.441931790
0.869008300 0.630739070 0.849557820
0.328136510 0.588625900 0.354423410
0.848012680 0.741384060 0.608828430
0.149350920 0.679967720 0.425935060
0.231596220 0.574076690 0.101761440
0.896578270 0.614793260 0.090640140
0.719502880 0.632851160 0.163079050
0.468345760 0.622546170 0.088079140
0.727494120 0.451549730 0.941221330
0.378388680 0.650636280 0.437405970
0.176921210 0.639145310 0.419796930
0.070100900 0.147937060 0.507060470
0.272619140 0.164121810 0.244927090
0.159758240 0.168842290 0.769005690
0.622951430 0.189839120 0.090037030
0.451397030 0.166427010 0.086028730
0.878004120 0.186510100 0.742838410
0.544959200 0.245231440 0.942674390
0.386340460 0.795482580 0.824144730
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)
0.22142038 0.47191243 0.10783573
0.95886487 0.59020425 0.42977495
0.56163987 0.46946859 0.23847284
0.35817949 0.56549648 0.34551578
0.00090721 0.23735711 0.43232288
0.25090721 0.23735711 0.31733748
0.00090721 0.31027447 0.06294002
0.25090721 0.31027447 0.18672034
0.00090721 0.38677860 0.43655247
0.25090721 0.38677860 0.31310789
0.05645113 0.50212091 0.48446674
0.03475025 0.55832818 0.97886885
0.21054668 0.49273865 0.74817306
0.17122879 0.60295032 0.77371994
0.25090721 0.23735711 0.81733748
0.00090721 0.31027447 0.56294002
0.25090721 0.31027447 0.68672034
0.00090721 0.38677860 0.93655247
0.25090721 0.38677860 0.81310789
0.73476517 0.50383625 0.86716972
0.76187328 0.68810748 0.75724216
0.83068825 0.47279423 0.19654369
0.85237169 0.53890816 0.26388039
0.50090721 0.23735711 0.43232288
0.75090721 0.23735711 0.31733748
0.50090721 0.31027447 0.06294002
0.75090721 0.31027447 0.18672034
0.50090721 0.38677860 0.43655247
0.75090721 0.38677860 0.31310789
0.47530398 0.44750064 0.63859789
0.42969377 0.59483916 0.85969493
0.82861528 0.49488109 0.68814613
0.72611311 0.56623978 0.83440506
0.50090721 0.23735711 0.93232288
0.75090721 0.23735711 0.81733748
0.75090721 0.31027447 0.68672034
0.50090721 0.38677860 0.93655247
0.75090721 0.38677860 0.81310789
0.05586737 0.68525135 0.78130786
0.76847285 0.59110306 0.66062847
0.14215614 0.66980407 0.63799337
0.21146001 0.62271973 0.52474416
0.79450989 0.62553873 0.79740776
0.33779245 0.51889407 0.92554208
0.02295064 0.61303602 0.11440021
0.76960612 0.55264710 0.04877787
0.56401041 0.60624651 0.09726104
0.70706690 0.51428462 0.98238575
0.04511775 0.17303463 0.53300476
0.31509144 0.21249879 0.12208296
0.14798635 0.17243264 0.92537479
0.68031127 0.18843114 0.17122718
0.72281206 0.21911362 0.11668817
0.85940402 0.18516902 0.76583001
0.29445357 0.67827386 0.97558501
0.29907137 0.57690296 0.44193179
0.86900830 0.63073907 0.84955782
0.32813651 0.58862590 0.35442341
0.84801268 0.74138406 0.60882843
0.14935092 0.67996772 0.42593506
0.23159622 0.57407669 0.10176144
0.89657827 0.61479326 0.09064014
0.71950288 0.63285116 0.16307905
0.46834576 0.62254617 0.08807914
0.72749412 0.45154973 0.94122133
0.37838868 0.65063628 0.43740597
0.17692121 0.63914531 0.41979693
0.07010090 0.14793706 0.50706047
0.27261914 0.16412181 0.24492709
0.15975824 0.16884229 0.76900569
0.62295143 0.18983912 0.09003703
0.45139703 0.16642701 0.08602873
0.87800412 0.18651010 0.74283841
0.54495920 0.24523144 0.94267439
0.38634046 0.79548258 0.82414473
position of ions in cartesian coordinates (Angst):
1.69676651 11.95174858 1.16864384
7.34787739 14.94763088 4.65758287
4.30390249 11.88985540 2.58439217
2.74476525 14.32187695 3.74444434
0.00695204 6.01135364 4.68519545
1.92272704 6.01135364 3.43906878
0.00695204 7.85807328 0.68209736
1.92272704 7.85807328 2.02353687
0.00695204 9.79563218 4.73103262
1.92272704 9.79563218 3.39323161
0.43259065 12.71681459 5.25029202
0.26629464 14.14033115 10.60825623
1.61344026 12.47919760 8.10814598
1.31214334 15.27044039 8.38500416
1.92272704 6.01135364 8.85769878
0.00695204 7.85807328 6.10072736
1.92272704 7.85807328 7.44216687
0.00695204 9.79563218 10.14966262
1.92272704 9.79563218 8.81186161
5.63057897 12.76025763 9.39774372
5.83831113 17.42714766 8.20643017
6.36564713 11.97408123 2.12999507
6.53180950 13.64849584 2.85974040
3.83850204 6.01135364 4.68519545
5.75427704 6.01135364 3.43906878
3.83850204 7.85807328 0.68209736
5.75427704 7.85807328 2.02353687
3.83850204 9.79563218 4.73103262
5.75427704 9.79563218 3.39323161
3.64230193 11.33349071 6.92065137
3.29278633 15.06501553 9.31673748
6.34976175 12.53345746 7.45761853
5.56427737 14.34070192 9.04266458
3.83850204 6.01135364 10.10382545
5.75427704 6.01135364 8.85769878
5.75427704 7.85807328 7.44216687
3.83850204 9.79563218 10.14966262
5.75427704 9.79563218 8.81186161
0.42811724 17.35481274 8.46723642
5.88888430 14.97039432 7.15940249
1.08935672 16.96359184 6.91410003
1.62043920 15.77112443 5.68678890
6.08840874 15.84251898 8.64171522
2.58853732 13.14161500 10.03034016
0.17587305 15.52587285 1.23978482
5.89756866 13.99645098 0.52861846
4.32206817 15.35392036 1.05404318
5.41832436 13.02487514 10.64636979
0.34574183 4.38230965 5.77631117
2.41457721 5.38178686 1.32304478
1.13403420 4.36706353 10.02852720
5.21329329 4.77224474 1.85563347
5.53898110 5.54931536 1.26458004
6.58569895 4.68962763 8.29949893
2.25642715 17.17809943 10.57266841
2.29181382 14.61075975 4.78932971
6.65929750 15.97422383 9.20687898
2.51454289 14.90765727 3.84097864
6.49840597 18.77644098 6.59803199
1.14449104 17.22099847 4.61596899
1.77474499 14.53918107 1.10281518
6.87056894 15.57037706 0.98229076
5.51362252 16.02771505 1.76733007
3.58898039 15.76672881 0.95453654
5.57486019 11.43603877 10.20026027
2.89963029 16.47814455 4.74028222
1.35576492 16.18712195 4.54944848
0.53719021 3.74668357 5.49514615
2.08910773 4.15658178 2.65433856
1.22424337 4.27613360 8.33391460
4.77373910 4.80790352 0.97575470
3.45910058 4.21496374 0.93231571
6.72823337 4.72359209 8.05033299
4.17607685 6.21078050 10.21600746
2.96056558 20.14655092 8.93147072
--------------------------------------------------------------------------------------------------------
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 477774. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8406. 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 2351
Maximum index for augmentation-charges 1508 (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) : 0.2720379E+04 (-0.1032360E+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 = 27206.76029462
-Hartree energ DENC = -37696.97469143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.00554397
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00134355
eigenvalues EBANDS = -449.27691456
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2720.37851069 eV
energy without entropy = 2720.37716714 energy(sigma->0) = 2720.37806284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.2037843E+04 (-0.1964100E+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 = 27206.76029462
-Hartree energ DENC = -37696.97469143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.00554397
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00251631
eigenvalues EBANDS = -2487.11603636
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 682.53552903 eV
energy without entropy = 682.53804534 energy(sigma->0) = 682.53636780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) :-0.3899324E+03 (-0.3723884E+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 = 27206.76029462
-Hartree energ DENC = -37696.97469143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.00554397
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00831048
eigenvalues EBANDS = -2877.05924011
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.60315207 eV
energy without entropy = 292.59484159 energy(sigma->0) = 292.60038191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) :-0.2700302E+02 (-0.2604036E+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 = 27206.76029462
-Hartree energ DENC = -37696.97469143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.00554397
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.03656201
eigenvalues EBANDS = -2904.09050896
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 265.60013474 eV
energy without entropy = 265.56357274 energy(sigma->0) = 265.58794741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) :-0.1161256E+01 (-0.1151588E+01)
number of electron 298.9999869 magnetization 0.4114509
augmentation part -2.8016403 magnetization 0.3245965
Broyden mixing:
rms(total) = 0.16727E+03 rms(broyden)= 0.16727E+03
rms(prec ) = 0.16728E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37696.97469143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.00554397
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.04051554
eigenvalues EBANDS = -2905.25571826
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 264.43887897 eV
energy without entropy = 264.39836343 energy(sigma->0) = 264.42537379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4779
total energy-change (2. order) : 0.1391078E+02 (-0.8972151E+02)
number of electron 298.9999845 magnetization 0.3798328
augmentation part -7.4207245 magnetization 0.2730126
Broyden mixing:
rms(total) = 0.36984E+02 rms(broyden)= 0.36984E+02
rms(prec ) = 0.37275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
1.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -38146.44521774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.31915812
PAW double counting = 1697946.60232689 -1697281.43602050
entropy T*S EENTRO = -0.00198156
eigenvalues EBANDS = -2460.65452042
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 278.34966329 eV
energy without entropy = 278.35164485 energy(sigma->0) = 278.35032381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5427
total energy-change (2. order) :-0.2748655E+03 (-0.2330112E+03)
number of electron 298.9999927 magnetization 0.3549132
augmentation part -4.2284660 magnetization 0.3000109
Broyden mixing:
rms(total) = 0.89634E+02 rms(broyden)= 0.89633E+02
rms(prec ) = 0.90444E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
1.6185 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -38108.12490390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.56795643
PAW double counting = 2253635.47729384 -2252971.56609188
entropy T*S EENTRO = 0.00546496
eigenvalues EBANDS = -2758.84146869
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48416928 eV
energy without entropy = 3.47870432 energy(sigma->0) = 3.48234763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4860
total energy-change (2. order) : 0.2132238E+03 (-0.3787911E+03)
number of electron 298.9999959 magnetization 0.3470349
augmentation part -4.5007811 magnetization 0.1347928
Broyden mixing:
rms(total) = 0.17187E+02 rms(broyden)= 0.17185E+02
rms(prec ) = 0.18986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8744
1.6010 0.5595 0.4626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -38228.70113351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.10716638
PAW double counting = 3432380.02042222 -3431717.21308614
entropy T*S EENTRO = 0.00388906
eigenvalues EBANDS = -2425.47522820
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 216.70794833 eV
energy without entropy = 216.70405927 energy(sigma->0) = 216.70665198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4878
total energy-change (2. order) :-0.5701474E+02 (-0.3171723E+03)
number of electron 298.9999946 magnetization 0.3441553
augmentation part -4.7389776 magnetization 0.2554783
Broyden mixing:
rms(total) = 0.30014E+02 rms(broyden)= 0.30013E+02
rms(prec ) = 0.31974E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
1.5611 0.5222 0.5222 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37714.53234063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.12724699
PAW double counting = 3534883.40065479 -3534220.14395629
entropy T*S EENTRO = -0.00201713
eigenvalues EBANDS = -2999.12229984
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 159.69320641 eV
energy without entropy = 159.69522354 energy(sigma->0) = 159.69387879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) : 0.1414951E+03 (-0.7620519E+02)
number of electron 298.9999875 magnetization 0.3416006
augmentation part -3.8671966 magnetization 0.0997934
Broyden mixing:
rms(total) = 0.32679E+02 rms(broyden)= 0.32678E+02
rms(prec ) = 0.33060E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
1.5666 0.5369 0.5369 0.1915 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37870.76338112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.90267987
PAW double counting = 3415952.79096571 -3415289.30660020
entropy T*S EENTRO = -0.01665286
eigenvalues EBANDS = -2702.38465539
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.18827452 eV
energy without entropy = 301.20492738 energy(sigma->0) = 301.19382547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.2081623E+02 (-0.1726518E+02)
number of electron 298.9999842 magnetization 0.3116342
augmentation part -3.4549964 magnetization 0.2506985
Broyden mixing:
rms(total) = 0.25139E+02 rms(broyden)= 0.25139E+02
rms(prec ) = 0.25388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
1.6554 0.6173 0.5630 0.5630 0.3949 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37775.52714563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.63640726
PAW double counting = 3429817.54910666 -3429153.09728274
entropy T*S EENTRO = 0.02647512
eigenvalues EBANDS = -2817.18143149
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.37204770 eV
energy without entropy = 280.34557258 energy(sigma->0) = 280.36322266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.2050007E+02 (-0.5944906E+01)
number of electron 298.9999851 magnetization 0.2916497
augmentation part -3.7810598 magnetization 0.2504388
Broyden mixing:
rms(total) = 0.14840E+02 rms(broyden)= 0.14840E+02
rms(prec ) = 0.14967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6521
1.5622 0.7711 0.5961 0.5961 0.3926 0.3926 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37842.45710682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.82697490
PAW double counting = 3528899.66719464 -3528236.46803745
entropy T*S EENTRO = 0.00896763
eigenvalues EBANDS = -2732.67179861
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.87211281 eV
energy without entropy = 300.86314518 energy(sigma->0) = 300.86912360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4518
total energy-change (2. order) : 0.3082390E+01 (-0.3333354E+01)
number of electron 298.9999839 magnetization 0.1666059
augmentation part -4.2458004 magnetization 0.1252865
Broyden mixing:
rms(total) = 0.18665E+02 rms(broyden)= 0.18664E+02
rms(prec ) = 0.18785E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
1.2355 1.5709 0.9875 0.9875 0.5033 0.5033 0.3203 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37857.11438609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.77886059
PAW double counting = 3403230.70376844 -3402568.03906520
entropy T*S EENTRO = -0.00500270
eigenvalues EBANDS = -2716.33559071
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.95450286 eV
energy without entropy = 303.95950556 energy(sigma->0) = 303.95617043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.2973586E+02 (-0.1353574E+02)
number of electron 298.9999879 magnetization -0.0597233
augmentation part -4.2820641 magnetization -0.1140309
Broyden mixing:
rms(total) = 0.27196E+02 rms(broyden)= 0.27196E+02
rms(prec ) = 0.27312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
1.6263 2.1775 1.1169 1.1169 0.5503 0.5503 0.4511 0.2857 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37859.46749988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.43896393
PAW double counting = 3185459.73801360 -3184798.61657170
entropy T*S EENTRO = -0.01045146
eigenvalues EBANDS = -2744.82972716
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 274.21864585 eV
energy without entropy = 274.22909731 energy(sigma->0) = 274.22212967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) :-0.8334387E+02 (-0.6173994E+01)
number of electron 298.9999894 magnetization -0.2446853
augmentation part -4.7902310 magnetization -0.3044229
Broyden mixing:
rms(total) = 0.54210E+02 rms(broyden)= 0.54210E+02
rms(prec ) = 0.54298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
1.9293 2.2265 1.1062 1.1062 0.5823 0.5823 0.4226 0.4226 0.2761 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37682.08853992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.04044856
PAW double counting = 3287035.82962443 -3286377.02219955
entropy T*S EENTRO = 0.00116573
eigenvalues EBANDS = -3008.85164293
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 190.87477485 eV
energy without entropy = 190.87360912 energy(sigma->0) = 190.87438627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.1821201E+03 (-0.8148778E+01)
number of electron 298.9999896 magnetization -0.2346384
augmentation part -4.8182623 magnetization -0.1238090
Broyden mixing:
rms(total) = 0.81588E+02 rms(broyden)= 0.81588E+02
rms(prec ) = 0.81692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
1.8812 2.2276 1.1184 1.1184 0.5939 0.5939 0.4426 0.4426 0.2775 0.2950
0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37470.54756443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.83720742
PAW double counting = 3462953.04763367 -3462295.50951780
entropy T*S EENTRO = -0.01500016
eigenvalues EBANDS = -3408.02399648
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.75468074 eV
energy without entropy = 8.76968091 energy(sigma->0) = 8.75968080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4833
total energy-change (2. order) :-0.2210957E+02 (-0.1636037E+02)
number of electron 298.9999897 magnetization -0.2291598
augmentation part -4.3997646 magnetization 0.3528565
Broyden mixing:
rms(total) = 0.86918E+02 rms(broyden)= 0.86918E+02
rms(prec ) = 0.87017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
1.8753 2.2218 1.1151 1.1151 0.5944 0.5944 0.4396 0.4396 0.2959 0.2770
0.1082 0.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37488.70414289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.38018604
PAW double counting = 3442451.24443965 -3441793.58875880
entropy T*S EENTRO = -0.00249618
eigenvalues EBANDS = -3411.65003293
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.35488659 eV
energy without entropy = -13.35239041 energy(sigma->0) = -13.35405453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) : 0.4602116E+02 (-0.3655772E+02)
number of electron 298.9999898 magnetization -0.1705466
augmentation part -4.5363459 magnetization 0.7420167
Broyden mixing:
rms(total) = 0.86769E+02 rms(broyden)= 0.86769E+02
rms(prec ) = 0.86864E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
1.7369 2.2191 1.0766 1.0766 0.6114 0.6114 0.4466 0.4466 0.2991 0.2758
0.3128 0.0715 0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37496.37178168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.12300125
PAW double counting = 3439790.59337247 -3439132.91616843
entropy T*S EENTRO = -0.01233444
eigenvalues EBANDS = -3357.71573697
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 32.66627072 eV
energy without entropy = 32.67860516 energy(sigma->0) = 32.67038220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) : 0.7975964E+02 (-0.3697676E+01)
number of electron 298.9999901 magnetization -0.1719360
augmentation part -4.6252018 magnetization 0.6391320
Broyden mixing:
rms(total) = 0.76230E+02 rms(broyden)= 0.76230E+02
rms(prec ) = 0.76312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
2.2187 1.7322 1.0769 1.0769 0.6125 0.6125 0.4474 0.4474 0.2990 0.2759
0.3249 0.0699 0.0699 0.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37597.33884126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.07897304
PAW double counting = 3405915.50677016 -3405257.30196416
entropy T*S EENTRO = 0.00655248
eigenvalues EBANDS = -3174.49149508
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 112.42591371 eV
energy without entropy = 112.41936123 energy(sigma->0) = 112.42372955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3690
total energy-change (2. order) :-0.4073814E+01 (-0.8096396E+00)
number of electron 298.9999897 magnetization -0.1092598
augmentation part -4.7259530 magnetization 0.0687004
Broyden mixing:
rms(total) = 0.73785E+02 rms(broyden)= 0.73785E+02
rms(prec ) = 0.73872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
2.2169 1.7083 1.0760 1.0760 0.6112 0.6112 0.3760 0.4468 0.4468 0.2988
0.2759 0.0899 0.0899 0.0705 0.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37594.64889312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.13629297
PAW double counting = 3405818.67387917 -3405160.46336738
entropy T*S EENTRO = 0.00089039
eigenvalues EBANDS = -3181.31262083
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.35209971 eV
energy without entropy = 108.35120932 energy(sigma->0) = 108.35180292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) : 0.3703782E+02 (-0.2792101E+01)
number of electron 298.9999897 magnetization 0.0280837
augmentation part -4.6987495 magnetization -0.0478078
Broyden mixing:
rms(total) = 0.69477E+02 rms(broyden)= 0.69477E+02
rms(prec ) = 0.69559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
2.1639 1.5461 1.0771 1.0771 0.7856 0.6205 0.6205 0.3853 0.3853 0.4547
0.4547 0.2978 0.2765 0.0929 0.0929 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37635.08873192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.95851941
PAW double counting = 3410464.73725371 -3409806.10628918
entropy T*S EENTRO = 0.00319721
eigenvalues EBANDS = -3103.07994951
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.38991824 eV
energy without entropy = 145.38672102 energy(sigma->0) = 145.38885250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) : 0.3086754E+02 (-0.2135027E+01)
number of electron 298.9999891 magnetization 0.0313662
augmentation part -4.6722971 magnetization 0.5056026
Broyden mixing:
rms(total) = 0.63872E+02 rms(broyden)= 0.63872E+02
rms(prec ) = 0.63961E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
2.1645 1.5510 1.0768 1.0768 0.7767 0.6203 0.6203 0.4543 0.4543 0.3847
0.3847 0.2978 0.2765 0.0930 0.0930 0.0107 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37666.63725552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.45565472
PAW double counting = 3410669.86689170 -3410010.05684868
entropy T*S EENTRO = -0.00835858
eigenvalues EBANDS = -3043.32854812
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 176.25745405 eV
energy without entropy = 176.26581263 energy(sigma->0) = 176.26024024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3726
total energy-change (2. order) : 0.1597476E-01 (-0.2508426E+00)
number of electron 298.9999891 magnetization 0.0044660
augmentation part -4.6548508 magnetization 0.5079908
Broyden mixing:
rms(total) = 0.63347E+02 rms(broyden)= 0.63347E+02
rms(prec ) = 0.63439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6120
2.1653 1.5034 1.0852 1.0852 0.9369 0.6117 0.6117 0.4519 0.4519 0.3709
0.3709 0.2982 0.2764 0.2824 0.2824 0.0937 0.0937 0.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37666.32630188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.06362964
PAW double counting = 3407476.95170634 -3406817.08695877
entropy T*S EENTRO = -0.01119838
eigenvalues EBANDS = -3044.28336667
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 176.27342881 eV
energy without entropy = 176.28462719 energy(sigma->0) = 176.27716160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.7528802E+01 (-0.1427973E+00)
number of electron 298.9999894 magnetization 0.0409125
augmentation part -4.6849316 magnetization 0.5480066
Broyden mixing:
rms(total) = 0.65153E+02 rms(broyden)= 0.65153E+02
rms(prec ) = 0.65249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.1253 1.5030 1.5030 1.1133 1.1133 0.6558 0.6558 0.5763 0.5763 0.4996
0.4996 0.4555 0.4555 0.2945 0.2945 0.2729 0.0937 0.0937 0.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37658.87565903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.04481871
PAW double counting = 3406888.01468376 -3406228.28415576
entropy T*S EENTRO = -0.01994542
eigenvalues EBANDS = -3061.10103355
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 168.74462722 eV
energy without entropy = 168.76457265 energy(sigma->0) = 168.75127570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.4048564E+02 (-0.4610294E+00)
number of electron 298.9999897 magnetization 0.2762243
augmentation part -4.7128762 magnetization 0.8276457
Broyden mixing:
rms(total) = 0.63650E+02 rms(broyden)= 0.63650E+02
rms(prec ) = 0.63744E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
2.0498 1.6459 1.6459 1.1010 1.1010 0.8112 0.8112 0.5786 0.5786 0.6017
0.6017 0.4506 0.4506 0.2757 0.3003 0.3457 0.3457 0.0937 0.0937 0.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -37719.61709334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.99675044
PAW double counting = 3409365.29028393 -3408704.77879248
entropy T*S EENTRO = -0.02405744
eigenvalues EBANDS = -2966.60273741
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 209.23027222 eV
energy without entropy = 209.25432967 energy(sigma->0) = 209.23829137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3699
total energy-change (2. order) : 0.1699165E+03 (-0.1938240E+02)
number of electron 298.9999890 magnetization 0.5024394
augmentation part -4.9105162 magnetization 0.8290494
Broyden mixing:
rms(total) = 0.37119E+02 rms(broyden)= 0.37119E+02
rms(prec ) = 0.37176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
1.6550 1.6550 1.9967 1.3039 1.3039 0.8104 0.8104 0.5612 0.5612 0.5938
0.5938 0.5305 0.5305 0.4558 0.4558 0.2753 0.3028 0.3490 0.0937 0.0937
0.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 27206.76029462
-Hartree energ DENC = -38018.79963056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.58728636
PAW double counting = 3472585.23587733 -3471924.22499768
entropy T*S EENTRO = -0.01732698
eigenvalues EBANDS = -2523.60034860
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.14677838 eV
energy without entropy = 379.16410537 energy(sigma->0) = 379.15255404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
-----------------------------------------------------------------------------
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| 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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