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 2024.09.19 22:09:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0
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
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 0.001 0.459 0.076- 3 2.33 12 2.39 22 2.39 18 2.45
2 0.989 0.541 0.433- 43 1.66 23 2.35 4 2.35 11 2.39
3 0.254 0.461 0.195- 10 2.33 1 2.33 4 2.37 20 2.38
4 0.242 0.540 0.310- 44 1.69 21 2.35 2 2.35 3 2.37
5 0.986 0.234 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.236 0.234 0.316- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.986 0.307 0.062- 8 2.34 27 2.34 18 2.37
8 0.236 0.307 0.185- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.986 0.384 0.435- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.236 0.384 0.312- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.992 0.462 0.553- 32 2.34 9 2.36 13 2.38 2 2.39
12 0.997 0.537 0.952- 45 1.69 14 2.32 33 2.36 1 2.39
13 0.239 0.463 0.687- 30 2.38 11 2.38 19 2.41 14 2.42
14 0.228 0.542 0.813- 41 1.71 12 2.32 31 2.35 13 2.42
15 0.236 0.234 0.816- 51 1.64 34 2.29 17 2.33
16 0.986 0.307 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.236 0.307 0.685- 15 2.33 16 2.34 19 2.37
18 0.986 0.384 0.935- 19 2.34 38 2.34 7 2.37 1 2.45
19 0.236 0.384 0.812- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.494 0.463 0.056- 48 2.06 3 2.38 22 2.38 37 2.40 31 2.47
21 0.493 0.544 0.434- 42 1.69 23 2.34 4 2.35 30 2.40
22 0.736 0.461 0.194- 29 2.33 23 2.35 20 2.38 1 2.39
23 0.740 0.539 0.308- 46 1.70 21 2.34 22 2.35 2 2.35
24 0.486 0.234 0.431- 6 2.29 25 2.29
25 0.736 0.234 0.316- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.486 0.307 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.736 0.307 0.185- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.486 0.384 0.435- 10 2.34 29 2.34 30 2.42
29 0.736 0.384 0.312- 22 2.33 9 2.34 28 2.34 27 2.37
30 0.487 0.464 0.555- 32 2.35 13 2.38 21 2.40 28 2.42
31 0.472 0.548 0.944- 47 1.68 14 2.35 33 2.38 20 2.47
32 0.741 0.461 0.676- 11 2.34 30 2.35 33 2.41 38 2.44
33 0.736 0.526 0.840- 48 1.75 12 2.36 31 2.38 32 2.41
34 0.486 0.234 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.736 0.234 0.816- 54 1.67 34 2.29 36 2.33
36 0.736 0.307 0.685- 35 2.33 16 2.34 38 2.37
37 0.486 0.384 0.935- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.736 0.384 0.812- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.172 0.655 0.818- 41 1.72 56 2.11
40 0.497 0.662 0.504- 42 1.61 57 2.02 55 2.03 58 2.07
41 0.181 0.598 0.733- 14 1.71 39 1.72
42 0.509 0.599 0.519- 40 1.61 21 1.69
43 0.967 0.592 0.527- 59 0.99 2 1.66
44 0.249 0.590 0.205- 60 1.01 4 1.69
45 0.999 0.593 0.039- 61 1.01 12 1.69
46 0.748 0.591 0.206- 62 1.01 23 1.70
47 0.489 0.601 0.037- 63 1.02 31 1.68
48 0.695 0.470 0.930- 64 1.00 33 1.75 20 2.06
49 0.971 0.181 0.529- 67 0.97 5 1.73
50 0.231 0.180 0.219- 68 0.98 6 1.72
51 0.165 0.174 0.790- 69 0.99 15 1.64
52 0.764 0.180 0.228- 70 0.99 25 1.70
53 0.497 0.182 0.028- 71 0.99 34 1.70
54 0.804 0.178 0.752- 72 1.00 35 1.67
55 0.305 0.677 0.380- 40 2.03
56 0.958 0.693 0.733- 39 2.11
57 0.724 0.697 0.454- 40 2.02
58 0.441 0.698 0.670- 40 2.07
59 0.051 0.597 0.596- 43 0.99
60 0.146 0.594 0.148- 44 1.01
61 0.898 0.596 0.099- 45 1.01
62 0.647 0.596 0.149- 46 1.01
63 0.394 0.602 0.101- 47 1.02
64 0.802 0.448 0.946- 48 1.00
65 0.218 0.788 0.477- 74 1.02
66 0.291 0.778 0.336- 74 1.03
67 0.981 0.146 0.489- 49 0.97
68 0.114 0.170 0.194- 50 0.98
69 0.039 0.169 0.774- 51 0.99
70 0.681 0.176 0.159- 52 0.99
71 0.396 0.178 0.086- 53 0.99
72 0.842 0.180 0.663- 54 1.00
73 0.263 0.839 0.388- 74 1.02
74 0.306 0.802 0.413- 73 1.02 65 1.02 66 1.03
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)
0.000697580 0.459375890 0.075989990
0.988906200 0.541081710 0.433242100
0.254151440 0.460696510 0.195143430
0.241677230 0.540357840 0.310221090
0.985755460 0.234283990 0.431013550
0.235755460 0.234283990 0.316028150
0.985755460 0.307201350 0.061630690
0.235755460 0.307201350 0.185411010
0.985755460 0.383705480 0.435243140
0.235755460 0.383705480 0.311798560
0.992041800 0.462078770 0.553181210
0.997327250 0.537399610 0.952100710
0.238550790 0.462643700 0.686942110
0.227992180 0.541503600 0.813322570
0.235755460 0.234283990 0.816028150
0.985755460 0.307201350 0.561630690
0.235755460 0.307201350 0.685411010
0.985755460 0.383705480 0.935243140
0.235755460 0.383705480 0.811798560
0.494353450 0.463338290 0.055826470
0.492896470 0.543534790 0.434290570
0.736358710 0.460733350 0.193702620
0.739632920 0.539478790 0.307607330
0.485755460 0.234283990 0.431013550
0.735755460 0.234283990 0.316028150
0.485755460 0.307201350 0.061630690
0.735755460 0.307201350 0.185411010
0.485755460 0.383705480 0.435243140
0.735755460 0.383705480 0.311798560
0.486834870 0.464149520 0.555443690
0.472238660 0.547837030 0.943620500
0.741203500 0.460936840 0.676497920
0.736033590 0.525844180 0.839550530
0.485755460 0.234283990 0.931013550
0.735755460 0.234283990 0.816028150
0.735755460 0.307201350 0.685411010
0.485755460 0.383705480 0.935243140
0.735755460 0.383705480 0.811798560
0.172319610 0.655227440 0.818396820
0.497344200 0.662451730 0.504062860
0.180520840 0.597886900 0.733284340
0.508681240 0.599424620 0.519495170
0.967379420 0.592480770 0.526724560
0.248917240 0.589609730 0.205133050
0.999245910 0.592913860 0.039251760
0.748477010 0.590525480 0.206290230
0.489495180 0.600547000 0.036712380
0.695476360 0.470148310 0.930117770
0.970728760 0.180627730 0.528506290
0.231460960 0.180264320 0.219291080
0.165477670 0.174312180 0.790101420
0.764281060 0.179595280 0.227936810
0.496667890 0.181783880 0.028493150
0.804268610 0.177984520 0.751875170
0.305403540 0.677367590 0.379924080
0.958383070 0.692950300 0.732719760
0.723691170 0.696919390 0.453708620
0.440755250 0.698464190 0.670279170
0.050830290 0.596837560 0.595815750
0.145607980 0.594021930 0.148090340
0.898291930 0.595567560 0.099449990
0.646831690 0.595540920 0.148564550
0.393552410 0.601732590 0.101395200
0.801814440 0.448233160 0.946237390
0.217647840 0.788409420 0.476543130
0.291087700 0.778344470 0.336142070
0.981297900 0.146191080 0.489429560
0.113845010 0.169925250 0.193694480
0.039268640 0.169345240 0.774026320
0.681375480 0.175517940 0.158618730
0.396424650 0.177945750 0.085687730
0.841511900 0.179891810 0.663314570
0.262571740 0.838510390 0.387750730
0.305676620 0.802029410 0.412944580
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 184
number of dos NEDOS = 301 number of ions NIONS = 74
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 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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 = 0.14E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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 38
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.00069758 0.45937589 0.07598999
0.98890620 0.54108171 0.43324210
0.25415144 0.46069651 0.19514343
0.24167723 0.54035784 0.31022109
0.98575546 0.23428399 0.43101355
0.23575546 0.23428399 0.31602815
0.98575546 0.30720135 0.06163069
0.23575546 0.30720135 0.18541101
0.98575546 0.38370548 0.43524314
0.23575546 0.38370548 0.31179856
0.99204180 0.46207877 0.55318121
0.99732725 0.53739961 0.95210071
0.23855079 0.46264370 0.68694211
0.22799218 0.54150360 0.81332257
0.23575546 0.23428399 0.81602815
0.98575546 0.30720135 0.56163069
0.23575546 0.30720135 0.68541101
0.98575546 0.38370548 0.93524314
0.23575546 0.38370548 0.81179856
0.49435345 0.46333829 0.05582647
0.49289647 0.54353479 0.43429057
0.73635871 0.46073335 0.19370262
0.73963292 0.53947879 0.30760733
0.48575546 0.23428399 0.43101355
0.73575546 0.23428399 0.31602815
0.48575546 0.30720135 0.06163069
0.73575546 0.30720135 0.18541101
0.48575546 0.38370548 0.43524314
0.73575546 0.38370548 0.31179856
0.48683487 0.46414952 0.55544369
0.47223866 0.54783703 0.94362050
0.74120350 0.46093684 0.67649792
0.73603359 0.52584418 0.83955053
0.48575546 0.23428399 0.93101355
0.73575546 0.23428399 0.81602815
0.73575546 0.30720135 0.68541101
0.48575546 0.38370548 0.93524314
0.73575546 0.38370548 0.81179856
0.17231961 0.65522744 0.81839682
0.49734420 0.66245173 0.50406286
0.18052084 0.59788690 0.73328434
0.50868124 0.59942462 0.51949517
0.96737942 0.59248077 0.52672456
0.24891724 0.58960973 0.20513305
0.99924591 0.59291386 0.03925176
0.74847701 0.59052548 0.20629023
0.48949518 0.60054700 0.03671238
0.69547636 0.47014831 0.93011777
0.97072876 0.18062773 0.52850629
0.23146096 0.18026432 0.21929108
0.16547767 0.17431218 0.79010142
0.76428106 0.17959528 0.22793681
0.49666789 0.18178388 0.02849315
0.80426861 0.17798452 0.75187517
0.30540354 0.67736759 0.37992408
0.95838307 0.69295030 0.73271976
0.72369117 0.69691939 0.45370862
0.44075525 0.69846419 0.67027917
0.05083029 0.59683756 0.59581575
0.14560798 0.59402193 0.14809034
0.89829193 0.59556756 0.09944999
0.64683169 0.59554092 0.14856455
0.39355241 0.60173259 0.10139520
0.80181444 0.44823316 0.94623739
0.21764784 0.78840942 0.47654313
0.29108770 0.77834447 0.33614207
0.98129790 0.14619108 0.48942956
0.11384501 0.16992525 0.19369448
0.03926864 0.16934524 0.77402632
0.68137548 0.17551794 0.15861873
0.39642465 0.17794575 0.08568773
0.84151190 0.17989181 0.66331457
0.26257174 0.83851039 0.38775073
0.30567662 0.80202941 0.41294458
position of ions in cartesian coordinates (Angst):
0.00534563 11.63424567 0.82352328
7.57808710 13.70354360 4.69515728
1.94758790 11.66769195 2.11482009
1.85199678 13.68521073 3.36194661
7.55394267 5.93352319 4.67100590
1.80661767 5.93352319 3.42487923
7.55394267 7.78024283 0.66790781
1.80661767 7.78024283 2.00934732
7.55394267 9.71780173 4.71684307
1.80661767 9.71780173 3.37904206
7.60211552 11.70269934 5.99496860
7.64261845 13.61029000 10.31816294
1.82803856 11.71700687 7.44457025
1.74712687 13.71422847 8.81418815
1.80661767 5.93352319 8.84350923
7.55394267 7.78024283 6.08653781
1.80661767 7.78024283 7.42797732
7.55394267 9.71780173 10.13547307
1.80661767 9.71780173 8.79767206
3.78827992 11.73459820 0.60500597
3.77711494 13.76567080 4.70651982
5.64279043 11.66862497 2.09920566
5.66788103 13.66294773 3.33362061
3.72239267 5.93352319 4.67100590
5.63816767 5.93352319 3.42487923
3.72239267 7.78024283 0.66790781
5.63816767 7.78024283 2.00934732
3.72239267 9.71780173 4.71684307
5.63816767 9.71780173 3.37904206
3.73066429 11.75514357 6.01948768
3.61881208 13.87463019 10.22626070
5.67991654 11.67377860 7.33138385
5.64029900 13.31763487 9.09842738
3.72239267 5.93352319 10.08963590
5.63816767 5.93352319 8.84350923
5.63816767 7.78024283 7.42797732
3.72239267 9.71780173 10.13547307
5.63816767 9.71780173 8.79767206
1.32050240 16.59442119 8.86917912
3.81119834 16.77738500 5.46266027
1.38334925 15.14220321 7.94679305
3.89807521 15.18114781 5.62990423
7.41312523 15.00528648 5.70825101
1.90747770 14.93257394 2.22308020
7.65732133 15.01625500 0.42538153
5.73565418 14.95576641 2.23562086
3.75105051 15.20957343 0.39786161
5.32950489 11.90707013 10.07992810
7.43879156 4.57461402 5.72756008
1.77370848 4.56541022 2.37651445
1.26807193 4.41466513 8.56253451
5.85676219 4.54846598 2.47021047
3.80601571 4.60389490 0.30878767
6.16319079 4.50767155 8.14826670
2.34033787 17.15514706 4.11733604
7.34418530 17.54979789 7.94067455
5.54571780 17.65031986 4.91695828
3.37755156 17.68944377 7.26398964
0.38951760 15.11562741 6.45701019
1.11580851 15.04431820 1.60489352
6.88370089 15.08346314 1.07776540
4.95673592 15.08278845 1.61003266
3.01583147 15.23959992 1.09884615
6.14438424 11.35204266 10.25462062
1.66785716 19.96741465 5.16442180
2.23063415 19.71250772 3.64285901
7.51978394 3.70246453 5.30407539
0.87240570 4.30356087 2.09911744
0.30091952 4.28887142 8.38832448
5.22144844 4.44520245 1.71899242
3.03784174 4.50668965 0.92862021
6.44858984 4.55597596 7.18851246
2.01211350 21.23628184 4.20215548
2.34243051 20.31235724 4.47518778
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1280622. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8296. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. 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 292.0000000 magnetization 0.1460000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4214 (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 : 3064
total energy-change (2. order) : 0.1748790E+04 (-0.9889149E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -32508.19131560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92215044
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.01000168
eigenvalues EBANDS = -385.53040673
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1748.78964176 eV
energy without entropy = 1748.79964344 energy(sigma->0) = 1748.79297565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1867722E+04 (-0.1795436E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -32508.19131560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92215044
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.00720637
eigenvalues EBANDS = -2253.25531077
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.93246696 eV
energy without entropy = -118.92526059 energy(sigma->0) = -118.93006484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.2856627E+03 (-0.2816854E+03)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -32508.19131560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92215044
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03379337
eigenvalues EBANDS = -2538.89145666
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.59519986 eV
energy without entropy = -404.56140648 energy(sigma->0) = -404.58393540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.1348175E+02 (-0.1341992E+02)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -32508.19131560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92215044
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03351993
eigenvalues EBANDS = -2552.37348305
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.07695280 eV
energy without entropy = -418.04343287 energy(sigma->0) = -418.06577949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.4779047E+00 (-0.4776232E+00)
number of electron 291.9999995 magnetization 0.1372959
augmentation part -1.4551736 magnetization 0.0836042
Broyden mixing:
rms(total) = 0.39916E+01 rms(broyden)= 0.39891E+01
rms(prec ) = 0.41444E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -32508.19131560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92215044
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03352230
eigenvalues EBANDS = -2552.85138539
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.55485752 eV
energy without entropy = -418.52133521 energy(sigma->0) = -418.54368342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.2708846E+02 (-0.1127587E+02)
number of electron 292.0000000 magnetization 0.1292543
augmentation part -3.0470817 magnetization 0.0708577
Broyden mixing:
rms(total) = 0.23844E+01 rms(broyden)= 0.23836E+01
rms(prec ) = 0.24107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -32862.75437325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.35560175
PAW double counting = 16067.69906976 -15397.47605509
entropy T*S EENTRO = -0.02125338
eigenvalues EBANDS = -2187.09776125
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.46639652 eV
energy without entropy = -391.44514314 energy(sigma->0) = -391.45931206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.9718756E-01 (-0.1671433E+01)
number of electron 292.0000000 magnetization 0.1206164
augmentation part -3.6103354 magnetization 0.0626302
Broyden mixing:
rms(total) = 0.10999E+01 rms(broyden)= 0.10997E+01
rms(prec ) = 0.11242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
1.1799 1.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -32930.02169065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.41596653
PAW double counting = 23204.25941466 -22534.93798422
entropy T*S EENTRO = -0.02762002
eigenvalues EBANDS = -2124.08004532
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.56358408 eV
energy without entropy = -391.53596406 energy(sigma->0) = -391.55437741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) : 0.6170317E+00 (-0.2414673E+00)
number of electron 292.0000000 magnetization 0.1100377
augmentation part -3.3924766 magnetization 0.0450615
Broyden mixing:
rms(total) = 0.51570E+00 rms(broyden)= 0.51565E+00
rms(prec ) = 0.52874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.3162 1.0255 1.0255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -32952.12678028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.00610168
PAW double counting = 26083.29851542 -25414.12337164
entropy T*S EENTRO = -0.02541883
eigenvalues EBANDS = -2102.80397363
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.94655235 eV
energy without entropy = -390.92113352 energy(sigma->0) = -390.93807941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.7553314E-01 (-0.1088384E+00)
number of electron 292.0000000 magnetization 0.1035907
augmentation part -3.3216004 magnetization 0.0734677
Broyden mixing:
rms(total) = 0.15988E+00 rms(broyden)= 0.15986E+00
rms(prec ) = 0.19112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
2.5029 1.0379 1.0379 0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33004.54274146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.78408718
PAW double counting = 28479.70594640 -27811.13285222
entropy T*S EENTRO = -0.03136301
eigenvalues EBANDS = -2053.48247104
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.87101921 eV
energy without entropy = -390.83965621 energy(sigma->0) = -390.86056488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.2229774E-01 (-0.8465065E-01)
number of electron 292.0000000 magnetization 0.0996717
augmentation part -3.3513793 magnetization 0.0366912
Broyden mixing:
rms(total) = 0.10070E+00 rms(broyden)= 0.10068E+00
rms(prec ) = 0.12269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.5327 1.0531 1.0531 0.9706 0.4941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33022.84992839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.42452682
PAW double counting = 28854.83809012 -28186.31423960
entropy T*S EENTRO = -0.02208915
eigenvalues EBANDS = -2035.75345621
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.84872148 eV
energy without entropy = -390.82663233 energy(sigma->0) = -390.84135843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1990952E-01 (-0.1488686E-01)
number of electron 292.0000001 magnetization 0.0934153
augmentation part -3.3647044 magnetization 0.0479926
Broyden mixing:
rms(total) = 0.54444E-01 rms(broyden)= 0.54429E-01
rms(prec ) = 0.59522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.5654 1.3002 0.9754 0.9754 0.9745 0.4568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33025.42579025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.58193502
PAW double counting = 28891.63974695 -28223.07438084
entropy T*S EENTRO = -0.02912505
eigenvalues EBANDS = -2033.34957271
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.82881196 eV
energy without entropy = -390.79968690 energy(sigma->0) = -390.81910361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1275899E-02 (-0.3556954E-02)
number of electron 292.0000001 magnetization 0.0872264
augmentation part -3.3642915 magnetization 0.0521334
Broyden mixing:
rms(total) = 0.34273E-01 rms(broyden)= 0.34259E-01
rms(prec ) = 0.38194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
2.5628 1.7066 0.9179 0.9179 0.9158 0.9158 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33030.12909355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.60078449
PAW double counting = 28847.92579401 -28179.28747103
entropy T*S EENTRO = -0.02959618
eigenvalues EBANDS = -2028.73888052
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83008786 eV
energy without entropy = -390.80049168 energy(sigma->0) = -390.82022246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.7009377E-03 (-0.6814097E-03)
number of electron 292.0000001 magnetization 0.0789059
augmentation part -3.3595560 magnetization 0.0534141
Broyden mixing:
rms(total) = 0.18863E-01 rms(broyden)= 0.18859E-01
rms(prec ) = 0.22746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.5491 2.1371 0.9862 0.9862 1.0187 1.0187 0.6752 0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33033.89825515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.64356351
PAW double counting = 28798.19244735 -28129.52109302
entropy T*S EENTRO = -0.02854824
eigenvalues EBANDS = -2025.04727816
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83078879 eV
energy without entropy = -390.80224055 energy(sigma->0) = -390.82127271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.1533619E-02 (-0.5326433E-03)
number of electron 292.0000001 magnetization 0.0710159
augmentation part -3.3584082 magnetization 0.0645035
Broyden mixing:
rms(total) = 0.11863E-01 rms(broyden)= 0.11855E-01
rms(prec ) = 0.15293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.5215 2.5215 1.0098 0.9933 0.9933 0.8875 0.8875 0.4462 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33038.01733503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.69610437
PAW double counting = 28764.90689894 -28096.21382601
entropy T*S EENTRO = -0.02861822
eigenvalues EBANDS = -2021.00392139
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83232241 eV
energy without entropy = -390.80370420 energy(sigma->0) = -390.82278301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1145089E-02 (-0.1412374E-03)
number of electron 292.0000001 magnetization 0.0616043
augmentation part -3.3562156 magnetization 0.0754400
Broyden mixing:
rms(total) = 0.84379E-02 rms(broyden)= 0.84363E-02
rms(prec ) = 0.11395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.5551 2.5551 0.8445 0.8445 1.0096 1.0096 1.0216 1.0216 0.4464 0.6474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33040.63230635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.71537687
PAW double counting = 28740.73716893 -28072.03189513
entropy T*S EENTRO = -0.02822514
eigenvalues EBANDS = -2018.42196161
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83346750 eV
energy without entropy = -390.80524236 energy(sigma->0) = -390.82405912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.1228591E-02 (-0.1189592E-03)
number of electron 292.0000001 magnetization 0.0486192
augmentation part -3.3555749 magnetization 0.0882580
Broyden mixing:
rms(total) = 0.77020E-02 rms(broyden)= 0.77007E-02
rms(prec ) = 0.98526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.5554 2.5554 0.8494 0.8494 1.0078 1.0078 1.0194 1.0194 0.6507 0.4464
0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33042.91293635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.74741883
PAW double counting = 28741.95117111 -28073.24685483
entropy T*S EENTRO = -0.02765472
eigenvalues EBANDS = -2016.17421506
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83469609 eV
energy without entropy = -390.80704137 energy(sigma->0) = -390.82547785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.1535847E-02 (-0.1367164E-03)
number of electron 292.0000001 magnetization 0.0398650
augmentation part -3.3560303 magnetization 0.1170970
Broyden mixing:
rms(total) = 0.84836E-02 rms(broyden)= 0.84825E-02
rms(prec ) = 0.99158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.5713 2.5713 1.3952 1.1332 0.9982 0.9982 0.8790 0.8790 0.8218 0.7849
0.4459 0.6065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33044.92298577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.76868374
PAW double counting = 28744.76935804 -28076.06633624
entropy T*S EENTRO = -0.02692628
eigenvalues EBANDS = -2014.18640036
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83623194 eV
energy without entropy = -390.80930566 energy(sigma->0) = -390.82725651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.8326854E-03 (-0.5366972E-04)
number of electron 292.0000001 magnetization 0.0452804
augmentation part -3.3561107 magnetization 0.1463756
Broyden mixing:
rms(total) = 0.89560E-02 rms(broyden)= 0.89556E-02
rms(prec ) = 0.10066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
3.3748 2.5826 2.5826 0.9716 0.9716 0.9867 0.9867 1.0064 1.0064 0.7910
0.7910 0.4461 0.6404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33045.84169127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.77710459
PAW double counting = 28745.69841946 -28076.99619877
entropy T*S EENTRO = -0.02626061
eigenvalues EBANDS = -2013.27681295
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83706463 eV
energy without entropy = -390.81080402 energy(sigma->0) = -390.82831109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.3120593E-03 (-0.1699378E-04)
number of electron 292.0000001 magnetization 0.0542954
augmentation part -3.3560170 magnetization 0.1414387
Broyden mixing:
rms(total) = 0.89820E-02 rms(broyden)= 0.89820E-02
rms(prec ) = 0.10181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
4.6488 2.5967 2.5967 1.1659 1.1659 1.0111 1.0111 0.8202 0.8202 0.8840
0.8840 0.6249 0.4459 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33045.64692467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.77578539
PAW double counting = 28745.34558406 -28076.64330101
entropy T*S EENTRO = -0.02662511
eigenvalues EBANDS = -2013.46964615
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83675257 eV
energy without entropy = -390.81012745 energy(sigma->0) = -390.82787753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.3772229E-03 (-0.3937254E-04)
number of electron 292.0000001 magnetization 0.0906879
augmentation part -3.3562716 magnetization 0.1543725
Broyden mixing:
rms(total) = 0.88983E-02 rms(broyden)= 0.88981E-02
rms(prec ) = 0.10196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
7.0461 2.8071 2.5332 2.0398 0.9668 0.9668 1.0298 0.9513 0.9513 0.8933
0.8933 0.4460 0.7196 0.6203 0.5641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33045.61000503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.77881027
PAW double counting = 28746.40625514 -28077.70475526
entropy T*S EENTRO = -0.02714189
eigenvalues EBANDS = -2013.50791350
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83637534 eV
energy without entropy = -390.80923345 energy(sigma->0) = -390.82732805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.8196542E-03 (-0.5162977E-03)
number of electron 292.0000001 magnetization 0.1061005
augmentation part -3.3570765 magnetization 0.0682503
Broyden mixing:
rms(total) = 0.65928E-02 rms(broyden)= 0.65881E-02
rms(prec ) = 0.81199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
6.8165 3.2414 2.5720 2.0984 1.2271 1.0581 1.0581 0.9753 0.9753 0.8092
0.8092 0.4461 0.7913 0.6896 0.6896 0.5749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33046.21701308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.79589714
PAW double counting = 28749.73073429 -28081.03166497
entropy T*S EENTRO = -0.02852468
eigenvalues EBANDS = -2012.91335932
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83555569 eV
energy without entropy = -390.80703101 energy(sigma->0) = -390.82604746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.1061722E-02 (-0.1097437E-03)
number of electron 292.0000001 magnetization 0.1131958
augmentation part -3.3570930 magnetization 0.0258899
Broyden mixing:
rms(total) = 0.48255E-02 rms(broyden)= 0.48218E-02
rms(prec ) = 0.58169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
6.6674 3.4807 2.5759 2.1357 1.2919 1.1042 1.1042 0.9853 0.9853 0.8546
0.8546 0.7635 0.7635 0.7884 0.4461 0.6386 0.5167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33047.89040706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.80163858
PAW double counting = 28745.56267926 -28076.86112936
entropy T*S EENTRO = -0.02831547
eigenvalues EBANDS = -2011.24945829
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83661741 eV
energy without entropy = -390.80830195 energy(sigma->0) = -390.82717892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.1452916E-02 (-0.5320299E-04)
number of electron 292.0000001 magnetization 0.1167027
augmentation part -3.3562521 magnetization 0.0022160
Broyden mixing:
rms(total) = 0.34804E-02 rms(broyden)= 0.34771E-02
rms(prec ) = 0.41556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
6.5465 3.9393 2.5124 2.3225 1.3705 1.3705 1.1070 1.1070 0.9824 0.9824
1.0317 0.8162 0.8162 0.4461 0.6519 0.6519 0.6376 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33049.44021428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.80623637
PAW double counting = 28744.93494187 -28076.23312804
entropy T*S EENTRO = -0.02800812
eigenvalues EBANDS = -2009.70627306
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83807033 eV
energy without entropy = -390.81006221 energy(sigma->0) = -390.82873429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.1027876E-02 (-0.3413655E-04)
number of electron 292.0000001 magnetization 0.1197673
augmentation part -3.3559509 magnetization -0.0094104
Broyden mixing:
rms(total) = 0.32183E-02 rms(broyden)= 0.32174E-02
rms(prec ) = 0.36157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
6.5245 4.3823 2.5373 2.5373 1.9175 1.3114 1.0796 1.0796 1.0246 1.0246
1.0412 0.8453 0.8453 0.7304 0.7304 0.4461 0.6368 0.5771 0.5456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33050.61200524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.81011801
PAW double counting = 28746.25453734 -28077.55249588
entropy T*S EENTRO = -0.02764753
eigenvalues EBANDS = -2008.53997982
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83909820 eV
energy without entropy = -390.81145068 energy(sigma->0) = -390.82988236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.5236379E-03 (-0.2531900E-04)
number of electron 292.0000001 magnetization 0.1251636
augmentation part -3.3555868 magnetization -0.0121130
Broyden mixing:
rms(total) = 0.25821E-02 rms(broyden)= 0.25815E-02
rms(prec ) = 0.28495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5719
6.5445 4.8435 2.6197 2.6197 2.1626 1.1508 1.1508 1.0207 1.0207 1.0619
1.0619 0.8824 0.8824 0.7781 0.7781 0.4461 0.6511 0.6151 0.6151 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33051.18632090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.80904122
PAW double counting = 28746.95196467 -28078.24928484
entropy T*S EENTRO = -0.02735306
eigenvalues EBANDS = -2007.96604386
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83962184 eV
energy without entropy = -390.81226878 energy(sigma->0) = -390.83050415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.2595291E-03 (-0.1450087E-04)
number of electron 292.0000001 magnetization 0.1297476
augmentation part -3.3556296 magnetization -0.0185819
Broyden mixing:
rms(total) = 0.22582E-02 rms(broyden)= 0.22577E-02
rms(prec ) = 0.24257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
6.5663 5.0979 2.6727 2.6420 2.1927 1.1824 1.1824 1.0335 1.0335 0.9878
0.9878 0.8864 0.8864 0.7654 0.7654 0.7323 0.7323 0.4461 0.6628 0.5930
0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33051.53894546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.80900395
PAW double counting = 28747.75872332 -28079.05601473
entropy T*S EENTRO = -0.02714073
eigenvalues EBANDS = -2007.61388264
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83988137 eV
energy without entropy = -390.81274064 energy(sigma->0) = -390.83083446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.1290440E-03 (-0.6096406E-05)
number of electron 292.0000001 magnetization 0.1333214
augmentation part -3.3557699 magnetization -0.0234510
Broyden mixing:
rms(total) = 0.21680E-02 rms(broyden)= 0.21678E-02
rms(prec ) = 0.22871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
6.5761 5.1396 2.8241 2.5459 2.1780 1.1292 1.1292 0.9502 0.9502 0.9976
0.9976 0.8564 0.8564 1.0722 0.9974 0.7625 0.7625 0.4461 0.6544 0.5602
0.5602 0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33051.68123023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.80874651
PAW double counting = 28748.36453199 -28079.66178862
entropy T*S EENTRO = -0.02696214
eigenvalues EBANDS = -2007.47168286
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.84001041 eV
energy without entropy = -390.81304828 energy(sigma->0) = -390.83102303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.8858860E-04 (-0.4346599E-05)
number of electron 292.0000001 magnetization 0.1334718
augmentation part -3.3558340 magnetization -0.0284326
Broyden mixing:
rms(total) = 0.21418E-02 rms(broyden)= 0.21417E-02
rms(prec ) = 0.22407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5894
6.5248 5.1956 2.6983 2.8007 2.5330 2.1531 1.2380 1.2380 1.0004 1.0004
1.1105 0.9743 0.9743 0.8498 0.8498 0.9628 0.7951 0.7951 0.4461 0.6448
0.6195 0.6195 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33051.74107942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.80852152
PAW double counting = 28748.45555906 -28079.75285218
entropy T*S EENTRO = -0.02680335
eigenvalues EBANDS = -2007.41181956
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.84009900 eV
energy without entropy = -390.81329565 energy(sigma->0) = -390.83116455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.3461828E-05 (-0.2799244E-06)
number of electron 292.0000001 magnetization 0.1334718
augmentation part -3.3558340 magnetization -0.0284326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21432.42332228
-Hartree energ DENC = -33051.74256762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.80852432
PAW double counting = 28748.45313900 -28079.75042983
entropy T*S EENTRO = -0.02679687
eigenvalues EBANDS = -2007.41034639
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.84010246 eV
energy without entropy = -390.81330559 energy(sigma->0) = -390.83117017
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.9027 2 -89.0872 3 -88.6337 4 -89.2233 5 -89.3155
6 -89.3016 7 -88.9956 8 -88.8745 9 -88.9528 10 -88.8530
11 -88.8930 12 -89.2663 13 -89.1576 14 -89.4193 15 -89.8092
16 -89.0121 17 -89.2586 18 -89.1041 19 -89.1171 20 -89.0238
21 -89.5455 22 -88.7488 23 -89.2287 24 -88.9530 25 -89.1055
26 -88.8658 27 -88.8391 28 -89.0771 29 -88.8867 30 -89.0609
31 -89.4211 32 -89.0026 33 -89.3042 34 -89.3907 35 -89.7905
36 -89.1708 37 -88.8905 38 -89.0952 39 -89.8089 40 -91.2000
41 -76.3786 42 -76.6638 43 -75.6309 44 -76.1621 45 -76.3667
46 -76.2870 47 -76.2145 48 -76.9827 49 -76.7118 50 -76.3549
51 -76.4355 52 -75.8607 53 -75.9954 54 -76.6332 55 -96.3058
56 -95.6395 57 -96.1512 58 -96.6655 59 -39.3308 60 -39.4553
61 -39.5068 62 -39.5915 63 -39.3822 64 -40.7706 65 -37.9906
66 -37.9006 67 -40.8642 68 -40.3607 69 -40.0195 70 -39.5310
71 -39.6247 72 -40.0041 73 -38.0553 74 -67.6458
E-fermi : 0.1266 XC(G=0): -5.5775 alpha+bet : -5.6561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5339 1.00000
2 -21.1225 1.00000
3 -21.0373 1.00000
4 -20.7959 1.00000
5 -20.7733 1.00000
6 -20.5918 1.00000
7 -20.5223 1.00000
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9 -20.4234 1.00000
10 -20.3351 1.00000
11 -20.2061 1.00000
12 -19.9748 1.00000
13 -19.9218 1.00000
14 -19.8264 1.00000
15 -16.9204 1.00000
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20 -11.3708 1.00000
21 -10.9493 1.00000
22 -10.7553 1.00000
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25 -10.2684 1.00000
26 -10.0557 1.00000
27 -9.9684 1.00000
28 -9.9108 1.00000
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31 -9.4514 1.00000
32 -9.4042 1.00000
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66 -5.9896 1.00000
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100 -3.6755 1.00000
101 -3.6031 1.00000
102 -3.5552 1.00000
103 -3.4166 1.00000
104 -3.3101 1.00000
105 -3.2196 1.00000
106 -3.1927 1.00000
107 -3.0972 1.00000
108 -3.0810 1.00000
109 -3.0294 1.00000
110 -2.9926 1.00000
111 -2.9183 1.00000
112 -2.8555 1.00000
113 -2.8496 1.00000
114 -2.7884 1.00000
115 -2.7270 1.00000
116 -2.6520 1.00000
117 -2.6229 1.00000
118 -2.5558 1.00000
119 -2.4875 1.00000
120 -2.1965 1.00000
121 -2.1116 1.00000
122 -2.0944 1.00000
123 -1.9031 1.00000
124 -1.8727 1.00000
125 -1.7773 1.00000
126 -1.7300 1.00000
127 -1.6722 1.00000
128 -1.5391 1.00000
129 -1.5108 1.00000
130 -1.4440 1.00000
131 -1.4107 1.00000
132 -1.3251 1.00000
133 -1.3029 1.00000
134 -1.2586 1.00000
135 -1.1779 1.00000
136 -1.0735 1.00000
137 -1.0287 1.00000
138 -0.9905 1.00000
139 -0.9113 1.00000
140 -0.7895 1.00000
141 -0.6789 1.00000
142 -0.6589 1.00000
143 -0.4037 1.00057
144 -0.0752 1.02603
145 -0.0020 0.93841
146 0.1272 0.49775
147 0.5103 -0.01032
148 0.6448 -0.00077
149 0.9152 -0.00000
150 1.2915 -0.00000
151 1.4203 -0.00000
152 1.5530 -0.00000
153 1.5724 -0.00000
154 1.6726 -0.00000
155 1.7714 -0.00000
156 1.7840 -0.00000
157 1.8836 -0.00000
158 1.9272 -0.00000
159 2.0004 -0.00000
160 2.1510 -0.00000
161 2.2105 -0.00000
162 2.3228 -0.00000
163 2.3511 -0.00000
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166 2.5085 -0.00000
167 2.7025 -0.00000
168 2.8096 -0.00000
169 2.9802 -0.00000
170 3.0112 -0.00000
171 3.1433 -0.00000
172 3.2191 -0.00000
173 3.2726 -0.00000
174 3.2869 -0.00000
175 3.3216 -0.00000
176 3.4200 -0.00000
177 3.5083 -0.00000
178 3.5416 -0.00000
179 3.6045 -0.00000
180 3.6372 -0.00000
181 3.6918 -0.00000
182 3.7899 -0.00000
183 3.8459 -0.00000
184 3.9220 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5332 1.00000
2 -21.1213 1.00000
3 -20.9137 1.00000
4 -20.8215 1.00000
5 -20.7945 1.00000
6 -20.7665 1.00000
7 -20.5881 1.00000
8 -20.5235 1.00000
9 -20.3366 1.00000
10 -20.2192 1.00000
11 -20.1210 1.00000
12 -20.0232 1.00000
13 -19.9657 1.00000
14 -19.8307 1.00000
15 -16.9164 1.00000
16 -16.1884 1.00000
17 -15.9660 1.00000
18 -15.8766 1.00000
19 -15.4494 1.00000
20 -11.1561 1.00000
21 -10.8182 1.00000
22 -10.7325 1.00000
23 -10.4868 1.00000
24 -10.3659 1.00000
25 -10.1465 1.00000
26 -10.0791 1.00000
27 -10.0067 1.00000
28 -9.8530 1.00000
29 -9.8353 1.00000
30 -9.7226 1.00000
31 -9.6579 1.00000
32 -9.5075 1.00000
33 -9.4796 1.00000
34 -9.4012 1.00000
35 -9.2469 1.00000
36 -9.0681 1.00000
37 -8.9958 1.00000
38 -8.7785 1.00000
39 -8.7043 1.00000
40 -8.6191 1.00000
41 -8.5924 1.00000
42 -8.5307 1.00000
43 -8.3663 1.00000
44 -8.1564 1.00000
45 -7.9582 1.00000
46 -7.8105 1.00000
47 -7.7412 1.00000
48 -7.7114 1.00000
49 -7.5529 1.00000
50 -7.4715 1.00000
51 -7.2893 1.00000
52 -7.0862 1.00000
53 -7.0271 1.00000
54 -6.8217 1.00000
55 -6.6681 1.00000
56 -6.5418 1.00000
57 -6.3984 1.00000
58 -6.2523 1.00000
59 -6.1736 1.00000
60 -6.1307 1.00000
61 -6.0524 1.00000
62 -6.0188 1.00000
63 -5.9615 1.00000
64 -5.8727 1.00000
65 -5.8142 1.00000
66 -5.6621 1.00000
67 -5.6037 1.00000
68 -5.5662 1.00000
69 -5.3987 1.00000
70 -5.3871 1.00000
71 -5.2970 1.00000
72 -5.2456 1.00000
73 -5.1895 1.00000
74 -5.1344 1.00000
75 -4.9802 1.00000
76 -4.8931 1.00000
77 -4.8521 1.00000
78 -4.7649 1.00000
79 -4.7351 1.00000
80 -4.7086 1.00000
81 -4.6251 1.00000
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83 -4.5145 1.00000
84 -4.4515 1.00000
85 -4.3984 1.00000
86 -4.3404 1.00000
87 -4.3123 1.00000
88 -4.2694 1.00000
89 -4.1868 1.00000
90 -4.1266 1.00000
91 -4.1019 1.00000
92 -4.0524 1.00000
93 -4.0036 1.00000
94 -3.9373 1.00000
95 -3.9267 1.00000
96 -3.8849 1.00000
97 -3.8150 1.00000
98 -3.7416 1.00000
99 -3.6399 1.00000
100 -3.6025 1.00000
101 -3.5336 1.00000
102 -3.5207 1.00000
103 -3.4815 1.00000
104 -3.4273 1.00000
105 -3.3205 1.00000
106 -3.2027 1.00000
107 -3.1608 1.00000
108 -3.1356 1.00000
109 -3.0824 1.00000
110 -3.0396 1.00000
111 -3.0211 1.00000
112 -2.9615 1.00000
113 -2.9026 1.00000
114 -2.8966 1.00000
115 -2.8284 1.00000
116 -2.7923 1.00000
117 -2.7483 1.00000
118 -2.6956 1.00000
119 -2.5883 1.00000
120 -2.5159 1.00000
121 -2.4556 1.00000
122 -2.3808 1.00000
123 -2.3062 1.00000
124 -2.2038 1.00000
125 -2.1659 1.00000
126 -2.1150 1.00000
127 -1.9930 1.00000
128 -1.9533 1.00000
129 -1.8030 1.00000
130 -1.6800 1.00000
131 -1.5502 1.00000
132 -1.5058 1.00000
133 -1.4026 1.00000
134 -1.3598 1.00000
135 -1.3112 1.00000
136 -1.2497 1.00000
137 -1.1973 1.00000
138 -1.0909 1.00000
139 -1.0627 1.00000
140 -1.0340 1.00000
141 -1.0269 1.00000
142 -0.8483 1.00000
143 -0.7429 1.00000
144 -0.6390 1.00000
145 -0.2591 1.01000
146 0.0428 0.82257
147 0.1132 0.55690
148 0.6048 -0.00186
149 1.0004 -0.00000
150 1.2790 -0.00000
151 1.5489 -0.00000
152 1.6284 -0.00000
153 1.8589 -0.00000
154 1.9256 -0.00000
155 1.9882 -0.00000
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159 2.4558 -0.00000
160 2.6686 -0.00000
161 2.7603 -0.00000
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165 2.9780 -0.00000
166 3.0484 -0.00000
167 3.1299 -0.00000
168 3.1895 -0.00000
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170 3.3362 -0.00000
171 3.3793 -0.00000
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180 4.0077 -0.00000
181 4.0484 -0.00000
182 4.0980 -0.00000
183 4.2278 -0.00000
184 4.2509 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.5337 1.00000
2 -21.1221 1.00000
3 -21.0368 1.00000
4 -20.7972 1.00000
5 -20.7736 1.00000
6 -20.5891 1.00000
7 -20.5232 1.00000
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11 -20.2058 1.00000
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144 -0.1361 1.03438
145 -0.0037 0.94181
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148 0.6405 -0.00085
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -21.1213 1.00000
3 -20.9136 1.00000
4 -20.8213 1.00000
5 -20.7950 1.00000
6 -20.7672 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 26424.29463-31217.46669 26225.54238 -74.24086 310.87919 46.11912
Hartree 29949.93100-26431.17524 29533.62777 -43.14479 163.58286 29.82131
E(xc) -1102.71562 -1102.60035 -1101.61864 -0.21805 0.38523 0.03834
Local -60352.80717 53699.04107-59708.30241 112.85204 -458.05498 -71.20823
n-local 1470.74128 1464.44745 1459.67825 0.45112 4.73372 2.94884
augment -216.35685 -215.77300 -215.96631 0.27970 -1.70818 -0.74296
Kinetic 3721.93845 3679.09416 3688.44941 3.75507 -22.60663 -6.96276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.5938180 -7.8644921 -2.0214554 -0.2657727 -2.7887966 0.0136642
in kB 8.8316743 -5.9908335 -1.5398582 -0.2024543 -2.1243858 0.0104088
external PRESSURE = 0.4336609 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.714E+02 0.122E+03 0.292E+02 -.788E+02 -.124E+03 -.316E+02 0.739E+01 0.233E+01 0.239E+01 -.875E-03 -.106E-02 -.102E-02
0.529E+02 0.112E+03 0.382E+01 -.603E+02 -.113E+03 -.512E+01 0.742E+01 0.122E+01 0.130E+01 0.676E-03 -.598E-03 0.632E-03
0.346E+02 0.109E+03 0.518E+02 -.395E+02 -.110E+03 -.577E+02 0.488E+01 0.996E+00 0.596E+01 -.791E-03 -.998E-03 -.159E-02
0.525E+02 0.107E+03 -.359E+02 -.584E+02 -.108E+03 0.408E+02 0.585E+01 0.961E+00 -.488E+01 -.530E-03 -.898E-03 -.259E-03
0.776E+00 0.920E+02 0.593E+02 0.128E+01 -.918E+02 -.663E+02 -.206E+01 -.135E+00 0.698E+01 -.228E-03 -.370E-03 0.105E-02
0.208E+02 -.126E+03 0.219E+02 -.229E+02 0.133E+03 -.238E+02 0.215E+01 -.658E+01 0.188E+01 0.439E-03 0.294E-02 -.644E-03
-.339E+02 -.427E+03 0.119E+02 0.614E+02 0.426E+03 -.216E+01 -.275E+02 0.246E+00 -.996E+01 0.281E-02 0.104E-01 -.204E-02
-----------------------------------------------------------------------------------------------
0.134E+03 -.116E+02 0.535E+02 0.497E-13 0.000E+00 -.203E-12 -.134E+03 0.116E+02 -.535E+02 0.620E-03 -.424E-01 -.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00535 11.63425 0.82352 -0.010509 0.003661 0.049676
7.57809 13.70354 4.69516 -0.007363 0.007709 0.050073
1.94759 11.66769 2.11482 -0.009701 -0.030440 -0.009670
1.85200 13.68521 3.36195 -0.130287 -0.054111 -0.046540
7.55394 5.93352 4.67101 -0.244524 -0.187332 1.024167
1.80662 5.93352 3.42488 0.277295 -0.592271 -1.126710
7.55394 7.78024 0.66791 -0.012751 -0.181147 -0.711814
1.80662 7.78024 2.00935 -0.198598 0.547796 0.026220
7.55394 9.71780 4.71684 0.103481 -0.120175 0.158808
1.80662 9.71780 3.37904 0.151735 -0.246624 -0.034371
7.60212 11.70270 5.99497 0.010135 -0.001018 -0.018551
7.64262 13.61029 10.31816 0.006589 -0.042555 -0.016353
1.82804 11.71701 7.44457 -0.008867 0.073675 0.011933
1.74713 13.71423 8.81419 0.001254 -0.074649 0.048386
1.80662 5.93352 8.84351 -0.465392 0.455389 0.128987
7.55394 7.78024 6.08654 0.024050 0.364154 -0.344757
1.80662 7.78024 7.42798 0.110658 -0.016540 -0.229482
7.55394 9.71780 10.13547 0.468766 -0.183168 0.737999
1.80662 9.71780 8.79767 0.102968 0.202366 -0.383527
3.78828 11.73460 0.60501 -0.011794 0.050694 0.007020
3.77711 13.76567 4.70652 0.005107 -0.122235 -0.071418
5.64279 11.66862 2.09921 0.020300 -0.035874 -0.025159
5.66788 13.66295 3.33362 0.156926 -0.079609 -0.045919
3.72239 5.93352 4.67101 -0.022567 0.591839 1.620530
5.63817 5.93352 3.42488 -0.080099 -0.515867 -1.245471
3.72239 7.78024 0.66791 -0.022942 0.555177 -0.312796
5.63817 7.78024 2.00935 0.150069 0.508434 -0.019637
3.72239 9.71780 4.71684 -0.032950 -0.237880 0.373373
5.63817 9.71780 3.37904 -0.144985 -0.077685 0.005566
3.73066 11.75514 6.01949 -0.019282 -0.235568 0.033500
3.61881 13.87463 10.22626 -0.032679 -0.010593 -0.076199
5.67992 11.67378 7.33138 -0.001777 0.031015 -0.019326
5.64030 13.31763 9.09843 -0.021639 -0.035489 0.022096
3.72239 5.93352 10.08964 0.010646 -0.941096 1.400101
5.63817 5.93352 8.84351 0.747046 0.508875 -0.508054
5.63817 7.78024 7.42798 -0.170939 -0.010863 0.084056
3.72239 9.71780 10.13547 -0.454788 -0.072618 0.645455
5.63817 9.71780 8.79767 -0.223000 -0.219230 -1.218285
1.32050 16.59442 8.86918 0.036197 0.000108 -0.006752
3.81120 16.77739 5.46266 0.061283 0.494695 -0.078468
1.38335 15.14220 7.94679 -0.014721 0.133349 0.004123
3.89808 15.18115 5.62990 0.017034 -0.491557 0.276872
7.41313 15.00529 5.70825 0.061049 -0.013758 0.075194
1.90748 14.93257 2.22308 -0.089632 0.036221 -0.145898
7.65732 15.01626 0.42538 -0.013280 0.037867 0.037482
5.73565 14.95577 2.23562 -0.109900 0.090265 -0.123017
3.75105 15.20957 0.39786 -0.009639 -0.008072 0.047058
5.32950 11.90707 10.07993 -0.021180 0.005427 -0.000091
7.43879 4.57461 5.72756 -0.009751 0.040105 0.017214
1.77371 4.56541 2.37651 0.004338 -0.000567 0.005539
1.26807 4.41467 8.56253 -0.019595 -0.011629 -0.002604
5.85676 4.54847 2.47021 -0.009496 -0.003340 -0.010906
3.80602 4.60389 0.30879 -0.009993 -0.004721 0.005451
6.16319 4.50767 8.14827 0.000323 -0.003654 -0.015162
2.34034 17.15515 4.11734 -0.075179 0.138710 0.097578
7.34419 17.54980 7.94067 0.060857 0.027917 0.039062
5.54572 17.65032 4.91696 0.045988 -0.033176 -0.267473
3.37755 17.68944 7.26399 -0.033995 -0.025045 0.064403
0.38952 15.11563 6.45701 -0.094356 -0.038362 -0.049352
1.11581 15.04432 1.60489 0.090456 -0.113679 0.035248
6.88370 15.08346 1.07777 -0.005862 -0.004723 -0.025765
4.95674 15.08279 1.61003 0.068976 -0.008931 0.075877
3.01583 15.23960 1.09885 0.047011 -0.026789 -0.053966
6.14438 11.35204 10.25462 0.017826 -0.008086 0.016496
1.66786 19.96741 5.16442 -0.011594 -0.036170 -0.009915
2.23063 19.71251 3.64286 0.041353 0.235406 0.309155
7.51978 3.70246 5.30408 0.003421 -0.038413 -0.017054
0.87241 4.30356 2.09912 -0.007970 -0.001039 0.000917
0.30092 4.28887 8.38832 0.010329 0.002358 0.003361
5.22145 4.44520 1.71899 0.005259 0.001715 0.010123
3.03784 4.50669 0.92862 0.002782 -0.000178 -0.007044
6.44859 4.55598 7.18851 -0.009015 -0.003585 0.010412
2.01211 21.23628 4.20216 -0.037798 0.277640 -0.046104
2.34243 20.31236 4.47519 -0.011116 -0.222455 -0.235903
-----------------------------------------------------------------------------------
total drift: 0.013897 0.033781 0.000080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -390.8401024641 eV
energy without entropy= -390.8133055938 energy(sigma->0) = -390.83117017
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 1.1 %
volume of typ 3: 0.8 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.734 0.918 0.060 1.712
2 0.705 0.930 0.165 1.800
3 0.734 0.940 0.060 1.734
4 0.708 0.922 0.149 1.779
5 0.716 0.948 0.142 1.806
6 0.714 0.932 0.148 1.795
7 0.753 0.848 0.046 1.648
8 0.730 0.935 0.064 1.728
9 0.723 0.931 0.062 1.716
10 0.727 0.929 0.066 1.722
11 0.725 0.931 0.057 1.713
12 0.718 0.921 0.149 1.789
13 0.723 0.900 0.054 1.677
14 0.710 0.914 0.143 1.766
15 0.748 0.857 0.156 1.762
16 0.728 0.932 0.064 1.723
17 0.774 0.825 0.047 1.647
18 0.731 0.912 0.065 1.708
19 0.725 0.915 0.061 1.701
20 0.717 0.864 0.093 1.674
21 0.708 0.903 0.147 1.758
22 0.731 0.931 0.060 1.723
23 0.708 0.930 0.148 1.785
24 0.812 0.789 0.033 1.634
25 0.714 0.940 0.160 1.814
26 0.726 0.947 0.060 1.734
27 0.729 0.937 0.063 1.729
28 0.757 0.835 0.045 1.637
29 0.726 0.929 0.066 1.721
30 0.724 0.907 0.057 1.688
31 0.723 0.892 0.150 1.765
32 0.735 0.901 0.057 1.693
33 0.740 0.890 0.113 1.743
34 0.713 0.936 0.156 1.806
35 0.750 0.847 0.140 1.737
36 0.770 0.833 0.047 1.650
37 0.734 0.919 0.062 1.716
38 0.733 0.906 0.067 1.706
39 0.877 0.625 0.133 1.636
40 0.643 0.885 0.331 1.859
41 1.258 2.898 0.006 4.162
42 1.241 2.956 0.006 4.204
43 1.249 2.932 0.010 4.191
44 1.245 2.943 0.009 4.197
45 1.249 2.928 0.009 4.186
46 1.245 2.933 0.009 4.188
47 1.250 2.925 0.009 4.185
48 1.271 2.935 0.013 4.219
49 1.245 2.931 0.010 4.185
50 1.249 2.918 0.010 4.177
51 1.250 2.930 0.010 4.190
52 1.249 2.918 0.010 4.177
53 1.247 2.923 0.010 4.180
54 1.250 2.924 0.010 4.183
55 1.331 2.845 0.019 4.195
56 1.334 2.826 0.014 4.174
57 1.331 2.839 0.019 4.189
58 1.333 2.831 0.018 4.182
59 0.144 0.006 0.000 0.150
60 0.137 0.006 0.000 0.143
61 0.136 0.006 0.000 0.142
62 0.138 0.006 0.000 0.144
63 0.135 0.006 0.000 0.141
64 0.147 0.006 0.000 0.154
65 0.163 0.004 0.000 0.167
66 0.161 0.004 0.000 0.165
67 0.153 0.006 0.000 0.159
68 0.151 0.006 0.000 0.157
69 0.143 0.006 0.000 0.149
70 0.145 0.006 0.000 0.151
71 0.144 0.006 0.000 0.150
72 0.139 0.006 0.000 0.145
73 0.165 0.004 0.000 0.169
74 0.985 2.193 0.021 3.200
--------------------------------------------------
tot 55.31 90.50 4.17 149.98
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.001
2 0.000 0.000 0.000 0.000
3 0.000 0.001 0.000 0.001
4 0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 0.001 -0.000 0.000 0.000
7 0.003 0.022 -0.000 0.025
8 -0.000 -0.001 0.001 -0.001
9 -0.000 -0.000 0.000 -0.000
10 0.001 0.003 0.000 0.004
11 0.000 0.000 0.000 0.000
12 0.000 0.001 0.000 0.001
13 -0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 -0.000 -0.001 -0.000 -0.001
16 0.000 -0.000 0.000 0.000
17 0.002 0.004 0.000 0.006
18 0.000 0.001 0.000 0.002
19 0.000 0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 0.000 0.000 0.000
22 0.000 0.001 0.000 0.001
23 0.000 0.000 0.000 0.000
24 0.000 -0.001 0.000 -0.001
25 0.000 -0.001 -0.000 -0.001
26 0.000 0.000 -0.000 0.001
27 -0.001 -0.001 0.001 -0.002
28 0.002 0.005 0.000 0.007
29 0.001 0.003 0.000 0.004
30 0.000 0.001 0.000 0.002
31 0.000 0.000 0.000 0.000
32 0.000 0.000 0.000 0.000
33 0.000 0.000 0.000 0.001
34 -0.000 -0.000 -0.000 -0.001
35 -0.000 -0.003 0.000 -0.003
36 0.002 0.007 0.000 0.009
37 -0.000 -0.000 -0.000 -0.000
38 0.000 0.000 0.000 0.001
39 -0.000 0.000 0.000 0.000
40 0.000 0.000 0.000 0.000
41 0.000 0.000 0.000 0.000
42 0.000 0.000 0.000 0.000
43 0.000 0.000 0.000 0.000
44 0.000 0.000 -0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 0.000 0.000
47 0.000 0.000 0.000 0.000
48 0.000 0.001 0.000 0.001
49 0.000 -0.000 -0.000 -0.000
50 0.001 0.001 0.000 0.001
51 -0.000 -0.000 -0.000 -0.000
52 0.000 0.002 0.000 0.003
53 0.000 0.000 -0.000 0.000
54 -0.000 -0.001 -0.000 -0.001
55 0.000 0.000 0.000 0.000
56 -0.000 -0.000 -0.000 -0.000
57 -0.000 0.000 0.000 0.000
58 -0.000 -0.000 -0.000 -0.000
59 -0.000 0.000 0.000 -0.000
60 -0.000 -0.000 0.000 -0.000
61 -0.000 0.000 0.000 -0.000
62 -0.000 0.000 0.000 -0.000
63 -0.000 0.000 0.000 -0.000
64 -0.000 0.000 0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 -0.000 0.000 0.000 -0.000
71 -0.000 0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
74 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.01 0.04 0.00 0.06
total amount of memory used by VASP MPI-rank0 1280622. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8296. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1452.534
User time (sec): 1449.658
System time (sec): 2.876
Elapsed time (sec): 1452.530
Maximum memory used (kb): 2180116.
Average memory used (kb): N/A
Minor page faults: 181795
Major page faults: 0
Voluntary context switches: 14749