./iterations/neb0_image04_iter48_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 18:57:46
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 = 1
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 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 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 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
POTCAR: PAW_PBE F 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 = 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
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.523- 76 1.59 78 1.63 43 1.66 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.101 0.542 0.823- 48 1.65 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.37
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.596 0.540 0.823- 56 1.64 36 2.35 16 2.37 40 2.38
38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.693- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.603 0.660 0.740- 77 1.60 75 1.60 56 1.65 74 1.69
43 0.354 0.593 0.521- 26 1.64 11 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.030 0.622 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.436 0.746 0.655- 79 0.99
74 0.467 0.685 0.632- 11 1.68 42 1.69
75 0.805 0.675 0.721- 42 1.60
76 0.361 0.679 0.386- 11 1.59
77 0.557 0.680 0.876- 42 1.60
78 0.130 0.669 0.550- 11 1.63
79 0.415 0.783 0.678- 73 0.99
80 0.595 0.746 0.510-
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 .
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)
0.848328460 0.307070110 0.063010140
0.848832870 0.385130880 0.444735630
0.098304220 0.307006080 0.193021760
0.098578580 0.383152280 0.317898610
0.855735490 0.541183670 0.436770120
0.103923970 0.537512080 0.307519160
0.849716640 0.458691760 0.064499420
0.845018500 0.229287620 0.442198070
0.099640690 0.458447660 0.193175480
0.094878050 0.228540180 0.313901060
0.336741280 0.658388740 0.522991410
0.848742790 0.307665760 0.564502030
0.849069140 0.383555690 0.938994080
0.098796910 0.308148920 0.693787210
0.099464710 0.386414740 0.812299640
0.849673880 0.537696620 0.948500040
0.101257380 0.541766120 0.823206340
0.850066200 0.464018730 0.562644230
0.844978810 0.228473790 0.942738010
0.099190170 0.465377450 0.693494380
0.095078860 0.229328120 0.814866220
0.348318970 0.307058600 0.063023320
0.348684200 0.385367960 0.444640520
0.598305540 0.307014830 0.192929230
0.598915780 0.383153010 0.317910820
0.354311580 0.539856500 0.433897580
0.605667290 0.538310680 0.308381130
0.350167130 0.458224620 0.066210450
0.345000550 0.229103780 0.442024930
0.600670930 0.458819140 0.194091660
0.595055560 0.228627320 0.313926380
0.348527350 0.307649540 0.564191750
0.349374050 0.383609940 0.939430060
0.598510000 0.307913240 0.693557740
0.599013600 0.385889190 0.812261900
0.348928880 0.536716780 0.951372380
0.596495360 0.540002580 0.823371620
0.349065870 0.464235360 0.562785430
0.345035300 0.228440660 0.942799090
0.599466280 0.464465450 0.692510400
0.594997440 0.229220840 0.814781750
0.602773910 0.660050560 0.740100930
0.354379440 0.593139280 0.520528640
0.111420660 0.589577310 0.211654930
0.333974660 0.177888010 0.541208920
0.083660680 0.176897400 0.215935640
0.362457790 0.588620810 0.046907470
0.127771650 0.598837890 0.752576360
0.333782780 0.176935250 0.041114830
0.083981910 0.178545230 0.714486050
0.853926370 0.593829480 0.526293750
0.614334040 0.589779430 0.211171170
0.833802090 0.178122040 0.541483490
0.583961530 0.177025320 0.215874950
0.861630620 0.589516690 0.044898700
0.595284160 0.594984240 0.743491540
0.833899600 0.176973510 0.041049670
0.583880990 0.178346400 0.714694630
0.011675170 0.593488670 0.151299940
0.933106780 0.174693260 0.601565670
0.182699950 0.173273000 0.155862910
0.262423630 0.593816320 0.106218160
0.030363070 0.622446660 0.734743030
0.932894550 0.173372220 0.101184810
0.183427880 0.174919040 0.654573210
0.940703850 0.622195180 0.519745010
0.513118260 0.593954990 0.152138950
0.433180250 0.174392560 0.601329260
0.682929780 0.173415070 0.155740690
0.761812340 0.594197870 0.105088640
0.432813360 0.173350860 0.101207200
0.683250840 0.174832050 0.654680600
0.436309920 0.745933970 0.654522030
0.466874090 0.685001520 0.631692870
0.804554470 0.674667360 0.720547600
0.361340530 0.679130320 0.385680660
0.557163890 0.680215070 0.876189830
0.130199460 0.668545410 0.549793210
0.415038710 0.783310320 0.677794740
0.594709750 0.745676710 0.510329420
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
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
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= 204
number of dos NEDOS = 301 number of ions NIONS = 80
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 = 42 16 15 1 6
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 = 1 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 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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
non-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 41
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)
0.84832846 0.30707011 0.06301014
0.84883287 0.38513088 0.44473563
0.09830422 0.30700608 0.19302176
0.09857858 0.38315228 0.31789861
0.85573549 0.54118367 0.43677012
0.10392397 0.53751208 0.30751916
0.84971664 0.45869176 0.06449942
0.84501850 0.22928762 0.44219807
0.09964069 0.45844766 0.19317548
0.09487805 0.22854018 0.31390106
0.33674128 0.65838874 0.52299141
0.84874279 0.30766576 0.56450203
0.84906914 0.38355569 0.93899408
0.09879691 0.30814892 0.69378721
0.09946471 0.38641474 0.81229964
0.84967388 0.53769662 0.94850004
0.10125738 0.54176612 0.82320634
0.85006620 0.46401873 0.56264423
0.84497881 0.22847379 0.94273801
0.09919017 0.46537745 0.69349438
0.09507886 0.22932812 0.81486622
0.34831897 0.30705860 0.06302332
0.34868420 0.38536796 0.44464052
0.59830554 0.30701483 0.19292923
0.59891578 0.38315301 0.31791082
0.35431158 0.53985650 0.43389758
0.60566729 0.53831068 0.30838113
0.35016713 0.45822462 0.06621045
0.34500055 0.22910378 0.44202493
0.60067093 0.45881914 0.19409166
0.59505556 0.22862732 0.31392638
0.34852735 0.30764954 0.56419175
0.34937405 0.38360994 0.93943006
0.59851000 0.30791324 0.69355774
0.59901360 0.38588919 0.81226190
0.34892888 0.53671678 0.95137238
0.59649536 0.54000258 0.82337162
0.34906587 0.46423536 0.56278543
0.34503530 0.22844066 0.94279909
0.59946628 0.46446545 0.69251040
0.59499744 0.22922084 0.81478175
0.60277391 0.66005056 0.74010093
0.35437944 0.59313928 0.52052864
0.11142066 0.58957731 0.21165493
0.33397466 0.17788801 0.54120892
0.08366068 0.17689740 0.21593564
0.36245779 0.58862081 0.04690747
0.12777165 0.59883789 0.75257636
0.33378278 0.17693525 0.04111483
0.08398191 0.17854523 0.71448605
0.85392637 0.59382948 0.52629375
0.61433404 0.58977943 0.21117117
0.83380209 0.17812204 0.54148349
0.58396153 0.17702532 0.21587495
0.86163062 0.58951669 0.04489870
0.59528416 0.59498424 0.74349154
0.83389960 0.17697351 0.04104967
0.58388099 0.17834640 0.71469463
0.01167517 0.59348867 0.15129994
0.93310678 0.17469326 0.60156567
0.18269995 0.17327300 0.15586291
0.26242363 0.59381632 0.10621816
0.03036307 0.62244666 0.73474303
0.93289455 0.17337222 0.10118481
0.18342788 0.17491904 0.65457321
0.94070385 0.62219518 0.51974501
0.51311826 0.59395499 0.15213895
0.43318025 0.17439256 0.60132926
0.68292978 0.17341507 0.15574069
0.76181234 0.59419787 0.10508864
0.43281336 0.17335086 0.10120720
0.68325084 0.17483205 0.65468060
0.43630992 0.74593397 0.65452203
0.46687409 0.68500152 0.63169287
0.80455447 0.67466736 0.72054760
0.36134053 0.67913032 0.38568066
0.55716389 0.68021507 0.87618983
0.13019946 0.66854541 0.54979321
0.41503871 0.78331032 0.67779474
0.59470975 0.74567671 0.51032942
position of ions in cartesian coordinates (Angst):
6.50082582 7.77691902 0.68285727
6.50469117 9.75390169 4.81971565
0.75331507 7.77529738 2.09182700
0.75541752 9.70379127 3.44514989
6.55758663 13.70612586 4.73339135
0.79637977 13.61313844 3.33266509
6.51146358 11.61691925 0.69899698
6.47546127 5.80698412 4.79221546
0.76355657 11.61073713 2.09349290
0.72705998 5.78805431 3.40182740
2.58048210 16.67448491 5.66779389
6.50400087 7.79200457 6.11765527
6.50650173 9.71400812 10.17612298
0.75709060 7.80424118 7.51875238
0.76220802 9.78641699 8.80310240
6.51113591 13.61781214 10.27914154
0.77594543 13.72087711 8.92130114
6.51414230 11.75183116 6.09752181
6.47515712 5.78637290 10.21669693
0.76010419 11.78624237 7.51557890
0.72859881 5.80800983 8.83091709
2.66920310 7.77662752 0.68300010
2.67200189 9.75990603 4.81868492
4.58487518 7.77551899 2.09082423
4.58955151 9.70380976 3.44528221
2.71512507 13.67251369 4.70226089
4.64128901 13.63336394 3.34200648
2.68336573 11.60508837 0.71753986
2.64377371 5.80232815 4.79033909
4.60300140 11.62014530 2.10342178
4.55997026 5.79026123 3.40210180
2.67079994 7.79159378 6.11429268
2.67728828 9.71538206 10.18084781
4.58644198 7.79827230 7.51626555
4.59030112 9.77310680 8.80269340
2.67387690 13.59299651 10.31026984
4.57100359 13.67621334 8.92309232
2.67492667 11.75731757 6.09905203
2.64404001 5.78553384 10.21735887
4.59377005 11.76314488 7.50491526
4.55952488 5.80529284 8.83000167
4.61911675 16.71657249 8.02066620
2.71564509 15.02196403 5.64110421
0.85382766 14.93175287 2.29375951
2.55928122 4.50522732 5.86522178
0.64110016 4.48013893 2.34015067
2.77755029 14.90752836 0.50834845
0.97912693 15.16628817 8.15586568
2.55781082 4.48109753 0.44557210
0.64356177 4.52187220 7.74307109
6.54372317 15.03944418 5.70358221
4.70770318 14.93687180 2.28851687
6.38950880 4.51115441 5.86819737
4.47495560 4.48337866 2.33949296
6.60276160 14.93021759 0.48657889
4.56172205 15.06868986 8.05741113
6.39025602 4.48206651 0.44486595
4.47433841 4.51683660 7.74533153
0.08946800 15.03081275 1.63967679
7.15049057 4.42431644 6.51932357
1.40004799 4.38834665 1.68912688
2.01097852 15.03911088 1.15111382
0.23267524 15.76420860 7.96260125
7.14886423 4.39085952 1.09656609
1.40562619 4.43003459 7.09378007
7.20870767 15.75783957 5.63261181
3.93207654 15.04262287 1.64876936
3.31950357 4.41670085 6.51676154
5.23335920 4.39194475 1.68780235
5.83784414 15.04877410 1.13887291
3.31669206 4.39031855 1.09680874
5.23581951 4.42783146 7.09494388
3.34348655 18.89167291 7.09322541
3.57770284 17.34848550 6.84581987
6.16538136 17.08676049 7.80876168
2.76898862 17.19979031 4.17972159
4.26960261 17.22726291 9.49549700
0.99773148 16.93171476 5.95825196
3.18048314 19.83827383 7.34543782
4.55732029 18.88515749 5.53057261
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. 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 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4213 (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 : 1704
total energy-change (2. order) : 0.2087957E+04 (-0.1161043E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -36868.59199555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52080585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00194553
eigenvalues EBANDS = -540.02328826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.95743523 eV
energy without entropy = 2087.95548970 energy(sigma->0) = 2087.95678672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229485E+04 (-0.2138895E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -36868.59199555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52080585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00985473
eigenvalues EBANDS = -2769.49609496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.52717173 eV
energy without entropy = -141.51731700 energy(sigma->0) = -141.52388682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3242965E+03 (-0.3208385E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -36868.59199555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52080585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03082586
eigenvalues EBANDS = -3093.77161047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.82365837 eV
energy without entropy = -465.79283251 energy(sigma->0) = -465.81338309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1242195E+02 (-0.1236729E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -36868.59199555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52080585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03155100
eigenvalues EBANDS = -3106.19283375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.24560680 eV
energy without entropy = -478.21405579 energy(sigma->0) = -478.23508979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4754972E+00 (-0.4752349E+00)
number of electron 325.9999867 magnetization
augmentation part 12.2451098 magnetization
Broyden mixing:
rms(total) = 0.42933E+01 rms(broyden)= 0.42901E+01
rms(prec ) = 0.44897E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -36868.59199555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52080585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03155653
eigenvalues EBANDS = -3106.66832542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.72110399 eV
energy without entropy = -478.68954746 energy(sigma->0) = -478.71058515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3091866E+02 (-0.1464837E+02)
number of electron 325.9999827 magnetization
augmentation part 8.4353800 magnetization
Broyden mixing:
rms(total) = 0.38138E+01 rms(broyden)= 0.38116E+01
rms(prec ) = 0.41056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5881
0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37265.35511615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17266807
PAW double counting = 19919.78795177 -19251.00166445
entropy T*S EENTRO = -0.01845042
eigenvalues EBANDS = -2699.23232544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.80244762 eV
energy without entropy = -447.78399721 energy(sigma->0) = -447.79629749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6585655E+01 (-0.2967150E+02)
number of electron 325.9999900 magnetization
augmentation part 9.4279422 magnetization
Broyden mixing:
rms(total) = 0.20904E+01 rms(broyden)= 0.20877E+01
rms(prec ) = 0.22084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7772
1.1553 0.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37295.89185417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04846334
PAW double counting = 23962.23325780 -23292.17912015
entropy T*S EENTRO = -0.02938318
eigenvalues EBANDS = -2676.41395559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.38810296 eV
energy without entropy = -454.35871979 energy(sigma->0) = -454.37830857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6076452E+01 (-0.8837837E+00)
number of electron 325.9999899 magnetization
augmentation part 9.5010202 magnetization
Broyden mixing:
rms(total) = 0.12823E+01 rms(broyden)= 0.12821E+01
rms(prec ) = 0.13923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
0.4528 0.9582 2.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37338.59207923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34148540
PAW double counting = 29179.29599386 -28509.81623525
entropy T*S EENTRO = 0.00900346
eigenvalues EBANDS = -2631.39430777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.31165053 eV
energy without entropy = -448.32065399 energy(sigma->0) = -448.31465169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2058314E+01 (-0.2327285E+01)
number of electron 325.9999873 magnetization
augmentation part 8.9617239 magnetization
Broyden mixing:
rms(total) = 0.95145E+00 rms(broyden)= 0.94647E+00
rms(prec ) = 0.10196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
2.0475 0.9907 0.4301 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37365.67398783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39586916
PAW double counting = 34993.20638054 -34324.77707628
entropy T*S EENTRO = 0.01553304
eigenvalues EBANDS = -2607.26454431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25333669 eV
energy without entropy = -446.26886973 energy(sigma->0) = -446.25851437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7428515E+00 (-0.4540096E+00)
number of electron 325.9999867 magnetization
augmentation part 8.8861629 magnetization
Broyden mixing:
rms(total) = 0.10334E+01 rms(broyden)= 0.10326E+01
rms(prec ) = 0.10961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8456
1.9804 0.9838 0.4423 0.4108 0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37366.93088645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50506911
PAW double counting = 35172.33536744 -34503.74421405
entropy T*S EENTRO = 0.02005869
eigenvalues EBANDS = -2605.54036889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51048517 eV
energy without entropy = -445.53054386 energy(sigma->0) = -445.51717140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7234448E+00 (-0.8390827E-01)
number of electron 325.9999874 magnetization
augmentation part 9.0161226 magnetization
Broyden mixing:
rms(total) = 0.68772E+00 rms(broyden)= 0.68719E+00
rms(prec ) = 0.74724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
1.8019 0.8615 0.8615 0.9485 0.4631 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37365.59020826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14657758
PAW double counting = 34752.95244296 -34084.07770304
entropy T*S EENTRO = 0.00880299
eigenvalues EBANDS = -2606.07144162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.78704040 eV
energy without entropy = -444.79584339 energy(sigma->0) = -444.78997473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2863575E+00 (-0.9543221E+00)
number of electron 325.9999893 magnetization
augmentation part 9.4630076 magnetization
Broyden mixing:
rms(total) = 0.71343E+00 rms(broyden)= 0.70766E+00
rms(prec ) = 0.82065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
2.1705 0.9529 0.9529 0.7621 0.7621 0.4494 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37364.52817617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.66400471
PAW double counting = 33958.19650862 -33288.87879639
entropy T*S EENTRO = -0.02025041
eigenvalues EBANDS = -2607.35117725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07339790 eV
energy without entropy = -445.05314749 energy(sigma->0) = -445.06664776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5839964E+00 (-0.9306712E-01)
number of electron 325.9999870 magnetization
augmentation part 8.9660211 magnetization
Broyden mixing:
rms(total) = 0.65619E+00 rms(broyden)= 0.65070E+00
rms(prec ) = 0.70518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
2.1880 0.9907 0.9907 0.6767 0.6767 0.6560 0.4083 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37367.50738149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98730115
PAW double counting = 34946.92033629 -34277.70567486
entropy T*S EENTRO = -0.01066449
eigenvalues EBANDS = -2605.01780711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48940152 eV
energy without entropy = -444.47873703 energy(sigma->0) = -444.48584669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2742184E+00 (-0.2161617E+00)
number of electron 325.9999882 magnetization
augmentation part 9.2064399 magnetization
Broyden mixing:
rms(total) = 0.17080E+00 rms(broyden)= 0.16489E+00
rms(prec ) = 0.18906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
1.9839 1.9839 0.8923 0.8923 0.7310 0.7310 0.5051 0.3868 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37367.70300536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93154982
PAW double counting = 34731.32198334 -34061.90493440
entropy T*S EENTRO = -0.07255845
eigenvalues EBANDS = -2604.63270711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21518317 eV
energy without entropy = -444.14262473 energy(sigma->0) = -444.19099702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8951528E-01 (-0.2411156E-01)
number of electron 325.9999887 magnetization
augmentation part 9.3529941 magnetization
Broyden mixing:
rms(total) = 0.36778E+00 rms(broyden)= 0.36721E+00
rms(prec ) = 0.42296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9308
2.2351 2.2351 0.7925 0.7925 0.9457 0.7456 0.5119 0.3725 0.3725 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37363.47835303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77386120
PAW double counting = 34563.71336100 -33894.13261398
entropy T*S EENTRO = -0.03892055
eigenvalues EBANDS = -2608.98652207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30469845 eV
energy without entropy = -444.26577790 energy(sigma->0) = -444.29172493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4171372E-01 (-0.2730214E-02)
number of electron 325.9999883 magnetization
augmentation part 9.2689380 magnetization
Broyden mixing:
rms(total) = 0.34588E+00 rms(broyden)= 0.34519E+00
rms(prec ) = 0.37675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
2.1933 2.1933 1.0715 0.8940 0.8940 0.6461 0.5445 0.5445 0.4228 0.3030
0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37361.67964557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93445303
PAW double counting = 34544.37444766 -33874.77751751
entropy T*S EENTRO = -0.08010846
eigenvalues EBANDS = -2610.87910287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26298473 eV
energy without entropy = -444.18287626 energy(sigma->0) = -444.23628191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5478092E-01 (-0.2783641E-01)
number of electron 325.9999879 magnetization
augmentation part 9.1820242 magnetization
Broyden mixing:
rms(total) = 0.54853E-01 rms(broyden)= 0.44110E-01
rms(prec ) = 0.48087E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
2.3901 2.0956 2.0956 0.8331 0.8331 0.8885 0.6675 0.4944 0.4944 0.4291
0.3019 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37361.70834185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01619545
PAW double counting = 34649.75776233 -33980.20648023
entropy T*S EENTRO = -0.04951851
eigenvalues EBANDS = -2610.86230998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20820380 eV
energy without entropy = -444.15868530 energy(sigma->0) = -444.19169763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4926546E-01 (-0.4897851E-02)
number of electron 325.9999878 magnetization
augmentation part 9.1455654 magnetization
Broyden mixing:
rms(total) = 0.15990E+00 rms(broyden)= 0.15872E+00
rms(prec ) = 0.17228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
2.5150 1.9414 1.9414 0.8911 0.8911 0.9328 0.9328 0.5389 0.5389 0.5654
0.4222 0.3018 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37363.10478770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13882061
PAW double counting = 34825.57861022 -34156.10124733
entropy T*S EENTRO = -0.02102736
eigenvalues EBANDS = -2609.59232669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25746926 eV
energy without entropy = -444.23644191 energy(sigma->0) = -444.25046014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1960209E-01 (-0.2738501E-02)
number of electron 325.9999879 magnetization
augmentation part 9.1686269 magnetization
Broyden mixing:
rms(total) = 0.29861E-01 rms(broyden)= 0.26364E-01
rms(prec ) = 0.29004E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
2.4588 2.0562 2.0562 0.8915 0.8915 1.0379 0.7538 0.7538 0.5362 0.5362
0.6027 0.4216 0.3019 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37362.52104237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14716129
PAW double counting = 34771.28261016 -34101.76710616
entropy T*S EENTRO = -0.05837630
eigenvalues EBANDS = -2610.16560280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23786717 eV
energy without entropy = -444.17949088 energy(sigma->0) = -444.21840841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9382329E-02 (-0.3671679E-03)
number of electron 325.9999879 magnetization
augmentation part 9.1749375 magnetization
Broyden mixing:
rms(total) = 0.11985E-01 rms(broyden)= 0.11921E-01
rms(prec ) = 0.14879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
2.4954 2.1997 2.1997 0.9665 0.9665 0.8104 0.8104 0.9258 0.8041 0.5285
0.5285 0.5646 0.4209 0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37362.14399743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13291304
PAW double counting = 34765.13194031 -34095.61242550
entropy T*S EENTRO = -0.05314877
eigenvalues EBANDS = -2610.54702013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24724950 eV
energy without entropy = -444.19410073 energy(sigma->0) = -444.22953325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2652389E-02 (-0.1933895E-03)
number of electron 325.9999879 magnetization
augmentation part 9.1672051 magnetization
Broyden mixing:
rms(total) = 0.39025E-01 rms(broyden)= 0.38925E-01
rms(prec ) = 0.43124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
2.6899 2.4077 2.4077 1.2819 1.2819 0.8727 0.8727 0.9042 0.7113 0.7113
0.5404 0.5404 0.6232 0.4217 0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37361.55895779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14229152
PAW double counting = 34763.47774055 -34093.95894601
entropy T*S EENTRO = -0.04806075
eigenvalues EBANDS = -2611.14845839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24990189 eV
energy without entropy = -444.20184114 energy(sigma->0) = -444.23388164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2115586E-02 (-0.1391521E-03)
number of electron 325.9999879 magnetization
augmentation part 9.1692175 magnetization
Broyden mixing:
rms(total) = 0.24771E-01 rms(broyden)= 0.24724E-01
rms(prec ) = 0.27452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
3.1122 2.3301 2.3301 1.3405 0.8867 0.8867 1.0732 1.0732 1.0520 0.7782
0.7782 0.5336 0.5336 0.5789 0.4214 0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37360.85901562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14614688
PAW double counting = 34749.76183315 -34080.24108101
entropy T*S EENTRO = -0.05222761
eigenvalues EBANDS = -2611.85216226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25201748 eV
energy without entropy = -444.19978986 energy(sigma->0) = -444.23460827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1939848E-02 (-0.1288400E-03)
number of electron 325.9999879 magnetization
augmentation part 9.1776339 magnetization
Broyden mixing:
rms(total) = 0.78704E-02 rms(broyden)= 0.74151E-02
rms(prec ) = 0.80593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
3.4164 2.3130 2.3130 1.4465 1.1855 1.1855 1.2171 0.8872 0.8872 0.7812
0.7812 0.7813 0.5345 0.5345 0.5882 0.4215 0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37360.46453919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13970668
PAW double counting = 34735.73177328 -34066.20341408
entropy T*S EENTRO = -0.05646924
eigenvalues EBANDS = -2612.24550376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25395733 eV
energy without entropy = -444.19748809 energy(sigma->0) = -444.23513425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1567135E-02 (-0.1144331E-03)
number of electron 325.9999879 magnetization
augmentation part 9.1857707 magnetization
Broyden mixing:
rms(total) = 0.16743E-01 rms(broyden)= 0.16684E-01
rms(prec ) = 0.18979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
3.4050 2.1597 2.1597 1.5946 1.2395 1.1238 1.1238 0.8867 0.8867 0.8279
0.8279 0.7427 0.7427 0.5348 0.5348 0.5830 0.4215 0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37360.22950109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13452201
PAW double counting = 34733.16914997 -34063.63832666
entropy T*S EENTRO = -0.05706698
eigenvalues EBANDS = -2612.47879069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25552446 eV
energy without entropy = -444.19845748 energy(sigma->0) = -444.23650213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6028530E-04 (-0.8843022E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1839153 magnetization
Broyden mixing:
rms(total) = 0.12726E-01 rms(broyden)= 0.12726E-01
rms(prec ) = 0.14365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
4.3159 2.3413 2.1232 1.6968 1.6968 1.1036 1.1036 0.8942 0.8942 1.0065
1.0065 0.8039 0.8039 0.7997 0.5347 0.5347 0.5879 0.4215 0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37360.09601778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13414601
PAW double counting = 34733.88075612 -34064.35095169
entropy T*S EENTRO = -0.05673417
eigenvalues EBANDS = -2612.61127221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25558475 eV
energy without entropy = -444.19885057 energy(sigma->0) = -444.23667336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7868189E-03 (-0.5971338E-04)
number of electron 325.9999879 magnetization
augmentation part 9.1784172 magnetization
Broyden mixing:
rms(total) = 0.64275E-02 rms(broyden)= 0.62122E-02
rms(prec ) = 0.66795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
5.7533 2.7141 1.9619 1.9141 1.9141 1.3635 1.0010 1.0010 0.9042 0.9042
0.9611 0.9611 0.7864 0.7864 0.7453 0.5347 0.5347 0.5876 0.4215 0.3019
0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37359.74829002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13570494
PAW double counting = 34740.00697185 -34070.48101318
entropy T*S EENTRO = -0.05404053
eigenvalues EBANDS = -2612.96019360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25637157 eV
energy without entropy = -444.20233103 energy(sigma->0) = -444.23835805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3720628E-03 (-0.9469778E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1792782 magnetization
Broyden mixing:
rms(total) = 0.20283E-02 rms(broyden)= 0.20198E-02
rms(prec ) = 0.21464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
6.3741 2.6690 2.3720 1.9357 1.9357 0.9875 0.9875 0.8984 0.8984 1.1618
1.0453 1.0453 0.8049 0.8049 0.7932 0.7932 0.5348 0.5348 0.5869 0.4215
0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37359.63977763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13432958
PAW double counting = 34742.35735743 -34072.83216388
entropy T*S EENTRO = -0.05490093
eigenvalues EBANDS = -2613.06607718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25674363 eV
energy without entropy = -444.20184270 energy(sigma->0) = -444.23844332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1216899E-03 (-0.3955167E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1777681 magnetization
Broyden mixing:
rms(total) = 0.37946E-02 rms(broyden)= 0.37886E-02
rms(prec ) = 0.42303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
6.5031 2.8576 2.1634 1.8514 1.8514 1.4099 1.0109 1.0109 0.8962 0.8962
1.1331 1.1331 1.0734 0.7906 0.7906 0.7556 0.7556 0.5348 0.5348 0.5864
0.4215 0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37359.57971127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13493456
PAW double counting = 34743.67151975 -34074.14645963
entropy T*S EENTRO = -0.05468977
eigenvalues EBANDS = -2613.12694794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25686532 eV
energy without entropy = -444.20217555 energy(sigma->0) = -444.23863539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3809822E-04 (-0.3235933E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1792186 magnetization
Broyden mixing:
rms(total) = 0.84095E-03 rms(broyden)= 0.75822E-03
rms(prec ) = 0.85746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
7.1758 2.9508 2.3115 2.3115 2.0067 2.0067 1.2383 0.9933 0.9933 0.8971
0.8971 0.9871 0.9871 0.9290 0.8072 0.8072 0.7209 0.7209 0.5348 0.5348
0.5861 0.4215 0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37359.57228231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13370257
PAW double counting = 34741.53712190 -34072.01142178
entropy T*S EENTRO = -0.05533097
eigenvalues EBANDS = -2613.13318181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25690342 eV
energy without entropy = -444.20157245 energy(sigma->0) = -444.23845976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.6812537E-04 (-0.1372919E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1797694 magnetization
Broyden mixing:
rms(total) = 0.29249E-02 rms(broyden)= 0.29101E-02
rms(prec ) = 0.31886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
7.2610 3.1884 2.4977 2.4977 1.8237 1.8237 1.0105 1.0105 0.8945 0.8945
1.0699 1.0699 1.0871 1.0119 1.0119 0.7762 0.7762 0.7151 0.7151 0.5348
0.5348 0.5862 0.4215 0.3019 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37359.53824698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13303741
PAW double counting = 34740.36789008 -34070.84180170
entropy T*S EENTRO = -0.05570915
eigenvalues EBANDS = -2613.16663019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25697154 eV
energy without entropy = -444.20126240 energy(sigma->0) = -444.23840183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6048453E-05 (-0.6060897E-06)
number of electron 325.9999879 magnetization
augmentation part 9.1797694 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22686.96261478
-Hartree energ DENC = -37359.51723307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13314325
PAW double counting = 34740.82148347 -34071.29577308
entropy T*S EENTRO = -0.05539452
eigenvalues EBANDS = -2613.18769263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25697759 eV
energy without entropy = -444.20158308 energy(sigma->0) = -444.23851275
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9267 2 -89.9539 3 -89.9249 4 -89.9236 5 -90.0623
6 -90.0727 7 -89.7918 8 -90.2603 9 -89.7865 10 -90.2542
11 -90.4729 12 -89.8915 13 -89.9263 14 -89.9016 15 -89.9785
16 -90.0665 17 -90.0412 18 -89.9073 19 -90.2515 20 -89.9211
21 -90.2622 22 -89.9217 23 -89.9654 24 -89.9242 25 -89.9227
26 -90.1361 27 -90.0701 28 -89.7637 29 -90.2649 30 -89.7853
31 -90.2523 32 -89.8974 33 -89.9251 34 -89.8996 35 -89.9729
36 -90.0066 37 -90.1429 38 -89.9277 39 -90.2499 40 -89.9398
41 -90.2614 42 -90.4381 43 -76.5854 44 -76.8488 45 -77.0320
46 -77.0342 47 -76.7867 48 -76.5723 49 -77.0331 50 -77.0340
51 -76.5316 52 -76.8215 53 -77.0258 54 -77.0311 55 -76.8283
56 -76.6480 57 -77.0342 58 -77.0294 59 -40.0372 60 -40.3339
61 -40.3670 62 -40.0015 63 -40.4278 64 -40.3646 65 -40.3372
66 -40.2982 67 -39.9829 68 -40.3413 69 -40.3641 70 -39.9796
71 -40.3658 72 -40.3335 73 -37.3436 74 -68.4840 75 -80.7351
76 -80.4219 77 -80.4563 78 -80.8761 79 -77.6265 80 -77.8177
E-fermi : -0.9768 XC(G=0): -5.5453 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1241 2.00000
2 -25.0517 2.00000
3 -24.4888 2.00000
4 -24.4719 2.00000
5 -21.8456 2.00000
6 -21.7730 2.00000
7 -21.7297 2.00000
8 -21.6391 2.00000
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10 -21.2415 2.00000
11 -21.2381 2.00000
12 -21.2360 2.00000
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14 -21.0359 2.00000
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16 -20.8024 2.00000
17 -20.7900 2.00000
18 -20.7411 2.00000
19 -20.6831 2.00000
20 -20.5830 2.00000
21 -20.5091 2.00000
22 -20.4802 2.00000
23 -15.4438 2.00000
24 -12.4272 2.00000
25 -11.7452 2.00000
26 -11.4298 2.00000
27 -11.3515 2.00000
28 -10.9984 2.00000
29 -10.9854 2.00000
30 -10.7986 2.00000
31 -10.6686 2.00000
32 -10.4906 2.00000
33 -10.4683 2.00000
34 -10.3617 2.00000
35 -10.3593 2.00000
36 -10.2477 2.00000
37 -10.2221 2.00000
38 -10.1330 2.00000
39 -10.1194 2.00000
40 -10.0948 2.00000
41 -9.7649 2.00000
42 -9.7133 2.00000
43 -9.7017 2.00000
44 -9.6750 2.00000
45 -9.5512 2.00000
46 -9.3778 2.00000
47 -9.3355 2.00000
48 -9.2241 2.00000
49 -9.1339 2.00000
50 -8.9219 2.00000
51 -8.8981 2.00000
52 -8.7609 2.00000
53 -8.7243 2.00000
54 -8.5248 2.00000
55 -8.3725 2.00000
56 -8.1692 2.00000
57 -8.0633 2.00000
58 -7.9887 2.00000
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60 -7.8509 2.00000
61 -7.7405 2.00000
62 -7.6997 2.00000
63 -7.6275 2.00000
64 -7.5235 2.00000
65 -7.1949 2.00000
66 -7.1020 2.00000
67 -7.0534 2.00000
68 -6.9936 2.00000
69 -6.9605 2.00000
70 -6.9297 2.00000
71 -6.8968 2.00000
72 -6.8737 2.00000
73 -6.8262 2.00000
74 -6.7304 2.00000
75 -6.6716 2.00000
76 -6.5914 2.00000
77 -6.4584 2.00000
78 -6.3558 2.00000
79 -6.3027 2.00000
80 -6.1190 2.00000
81 -5.9617 2.00000
82 -5.8987 2.00000
83 -5.8060 2.00000
84 -5.7766 2.00000
85 -5.7483 2.00000
86 -5.7307 2.00000
87 -5.6573 2.00000
88 -5.6256 2.00000
89 -5.5913 2.00000
90 -5.5134 2.00000
91 -5.3836 2.00000
92 -5.3547 2.00000
93 -5.2025 2.00000
94 -5.1655 2.00000
95 -5.1022 2.00000
96 -5.0582 2.00000
97 -5.0560 2.00000
98 -5.0150 2.00000
99 -4.9369 2.00000
100 -4.8873 2.00000
101 -4.8307 2.00000
102 -4.7963 2.00000
103 -4.7613 2.00000
104 -4.7444 2.00000
105 -4.7017 2.00000
106 -4.6934 2.00000
107 -4.6859 2.00000
108 -4.6030 2.00000
109 -4.5837 2.00000
110 -4.5378 2.00000
111 -4.5253 2.00000
112 -4.4793 2.00000
113 -4.4597 2.00000
114 -4.4412 2.00000
115 -4.4198 2.00000
116 -4.2770 2.00000
117 -4.2348 2.00000
118 -4.1778 2.00000
119 -4.1737 2.00000
120 -4.1224 2.00000
121 -4.1061 2.00000
122 -4.0436 2.00000
123 -3.8149 2.00000
124 -3.8020 2.00000
125 -3.7774 2.00000
126 -3.7625 2.00000
127 -3.6610 2.00000
128 -3.5964 2.00000
129 -3.5684 2.00000
130 -3.5456 2.00000
131 -3.5137 2.00000
132 -3.5054 2.00000
133 -3.2650 2.00000
134 -3.2299 2.00000
135 -3.1789 2.00000
136 -2.7157 2.00000
137 -2.6880 2.00000
138 -2.6192 2.00000
139 -2.5227 2.00000
140 -2.3978 2.00000
141 -2.3951 2.00000
142 -2.3854 2.00000
143 -2.3597 2.00000
144 -2.3130 2.00000
145 -2.3061 2.00000
146 -2.2962 2.00000
147 -2.2470 2.00000
148 -2.2324 2.00000
149 -2.2194 2.00000
150 -2.1699 2.00000
151 -2.0331 2.00000
152 -2.0219 2.00000
153 -2.0053 2.00000
154 -1.8934 2.00000
155 -1.8699 2.00000
156 -1.8177 2.00000
157 -1.7097 2.00000
158 -1.5147 2.00095
159 -1.5124 2.00101
160 -1.2725 2.05719
161 -1.1057 1.87806
162 -1.0440 1.53485
163 -0.9523 0.79465
164 -0.7186 -0.06968
165 0.2411 -0.00000
166 0.5563 -0.00000
167 0.5648 -0.00000
168 0.6354 -0.00000
169 0.6376 -0.00000
170 0.6445 -0.00000
171 0.8167 -0.00000
172 0.8419 -0.00000
173 0.8839 -0.00000
174 0.9239 -0.00000
175 0.9893 -0.00000
176 1.1321 -0.00000
177 1.1508 -0.00000
178 1.2996 -0.00000
179 1.4848 -0.00000
180 1.5114 -0.00000
181 1.6245 -0.00000
182 1.6305 -0.00000
183 1.9959 -0.00000
184 2.0055 -0.00000
185 2.0723 -0.00000
186 2.1476 -0.00000
187 2.1766 -0.00000
188 2.2068 -0.00000
189 2.3292 -0.00000
190 2.3755 -0.00000
191 2.3937 -0.00000
192 2.4206 -0.00000
193 2.4494 -0.00000
194 2.4849 -0.00000
195 2.4961 -0.00000
196 2.7354 -0.00000
197 2.7395 -0.00000
198 2.8017 -0.00000
199 2.9076 -0.00000
200 3.0772 -0.00000
201 3.1035 -0.00000
202 3.1149 -0.00000
203 3.1173 -0.00000
204 3.1336 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1219 2.00000
2 -25.0527 2.00000
3 -24.4883 2.00000
4 -24.4713 2.00000
5 -21.8450 2.00000
6 -21.6158 2.00000
7 -21.6141 2.00000
8 -21.5828 2.00000
9 -21.5810 2.00000
10 -21.4731 2.00000
11 -21.4578 2.00000
12 -20.9229 2.00000
13 -20.9211 2.00000
14 -20.8870 2.00000
15 -20.8828 2.00000
16 -20.8803 2.00000
17 -20.7982 2.00000
18 -20.6886 2.00000
19 -20.6554 2.00000
20 -20.6411 2.00000
21 -20.5647 2.00000
22 -20.5083 2.00000
23 -15.4430 2.00000
24 -11.8997 2.00000
25 -11.8922 2.00000
26 -11.2711 2.00000
27 -11.2531 2.00000
28 -11.0415 2.00000
29 -11.0048 2.00000
30 -10.8908 2.00000
31 -10.8825 2.00000
32 -10.7879 2.00000
33 -10.6830 2.00000
34 -10.5967 2.00000
35 -10.5733 2.00000
36 -10.4009 2.00000
37 -10.3621 2.00000
38 -10.3525 2.00000
39 -10.3030 2.00000
40 -9.7731 2.00000
41 -9.7612 2.00000
42 -9.7334 2.00000
43 -9.6346 2.00000
44 -9.6185 2.00000
45 -9.4715 2.00000
46 -9.4567 2.00000
47 -9.4547 2.00000
48 -9.3944 2.00000
49 -9.3547 2.00000
50 -8.7373 2.00000
51 -8.7271 2.00000
52 -8.6899 2.00000
53 -8.5223 2.00000
54 -8.5145 2.00000
55 -8.4290 2.00000
56 -8.3229 2.00000
57 -8.1050 2.00000
58 -7.9225 2.00000
59 -7.8073 2.00000
60 -7.6092 2.00000
61 -7.6000 2.00000
62 -7.5304 2.00000
63 -7.5083 2.00000
64 -7.3879 2.00000
65 -7.2854 2.00000
66 -7.0472 2.00000
67 -6.9361 2.00000
68 -6.8799 2.00000
69 -6.8390 2.00000
70 -6.7613 2.00000
71 -6.7275 2.00000
72 -6.6697 2.00000
73 -6.5633 2.00000
74 -6.4272 2.00000
75 -6.1850 2.00000
76 -6.0872 2.00000
77 -6.0513 2.00000
78 -6.0261 2.00000
79 -5.9802 2.00000
80 -5.9215 2.00000
81 -5.8717 2.00000
82 -5.8600 2.00000
83 -5.7295 2.00000
84 -5.6691 2.00000
85 -5.6430 2.00000
86 -5.5903 2.00000
87 -5.5376 2.00000
88 -5.5086 2.00000
89 -5.4666 2.00000
90 -5.4370 2.00000
91 -5.4282 2.00000
92 -5.3951 2.00000
93 -5.3183 2.00000
94 -5.2646 2.00000
95 -5.2331 2.00000
96 -5.1755 2.00000
97 -5.0647 2.00000
98 -5.0517 2.00000
99 -5.0095 2.00000
100 -4.9993 2.00000
101 -4.9562 2.00000
102 -4.9440 2.00000
103 -4.9244 2.00000
104 -4.8191 2.00000
105 -4.7629 2.00000
106 -4.7327 2.00000
107 -4.7246 2.00000
108 -4.6900 2.00000
109 -4.6067 2.00000
110 -4.5782 2.00000
111 -4.5646 2.00000
112 -4.5141 2.00000
113 -4.4826 2.00000
114 -4.3920 2.00000
115 -4.3663 2.00000
116 -4.3251 2.00000
117 -4.3096 2.00000
118 -4.2572 2.00000
119 -4.2380 2.00000
120 -4.1257 2.00000
121 -4.1132 2.00000
122 -4.0354 2.00000
123 -3.9960 2.00000
124 -3.9629 2.00000
125 -3.9041 2.00000
126 -3.8903 2.00000
127 -3.8731 2.00000
128 -3.7465 2.00000
129 -3.7040 2.00000
130 -3.5165 2.00000
131 -3.4949 2.00000
132 -3.4254 2.00000
133 -3.3967 2.00000
134 -3.3321 2.00000
135 -3.3194 2.00000
136 -3.1894 2.00000
137 -3.1631 2.00000
138 -3.1440 2.00000
139 -3.1345 2.00000
140 -3.0871 2.00000
141 -2.9585 2.00000
142 -2.9328 2.00000
143 -2.7543 2.00000
144 -2.6846 2.00000
145 -2.4014 2.00000
146 -2.3977 2.00000
147 -2.3021 2.00000
148 -2.2843 2.00000
149 -2.2475 2.00000
150 -2.2254 2.00000
151 -2.2118 2.00000
152 -2.1363 2.00000
153 -2.1071 2.00000
154 -2.0747 2.00000
155 -1.9883 2.00000
156 -1.9770 2.00000
157 -1.9173 2.00000
158 -1.8986 2.00000
159 -1.8887 2.00000
160 -1.7674 2.00000
161 -1.7486 2.00000
162 -1.5109 2.00105
163 -1.1023 1.86409
164 -0.9606 0.86365
165 0.3080 -0.00000
166 0.3134 -0.00000
167 0.7734 -0.00000
168 0.7779 -0.00000
169 1.4691 -0.00000
170 1.4941 -0.00000
171 1.5498 -0.00000
172 1.5555 -0.00000
173 1.5683 -0.00000
174 1.5842 -0.00000
175 1.7205 -0.00000
176 1.7274 -0.00000
177 1.9139 -0.00000
178 1.9279 -0.00000
179 2.1297 -0.00000
180 2.1348 -0.00000
181 2.1894 -0.00000
182 2.2015 -0.00000
183 2.2931 -0.00000
184 2.3000 -0.00000
185 2.3125 -0.00000
186 2.3249 -0.00000
187 2.3426 -0.00000
188 2.3487 -0.00000
189 2.5320 -0.00000
190 2.5393 -0.00000
191 2.5652 -0.00000
192 2.5731 -0.00000
193 2.7411 -0.00000
194 2.7640 -0.00000
195 3.2573 -0.00000
196 3.2655 -0.00000
197 3.3536 -0.00000
198 3.3620 -0.00000
199 3.4231 -0.00000
200 3.4283 -0.00000
201 3.4564 -0.00000
202 3.4589 -0.00000
203 3.5555 -0.00000
204 3.5733 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1236 2.00000
2 -25.0511 2.00000
3 -24.4884 2.00000
4 -24.4717 2.00000
5 -21.8452 2.00000
6 -21.7561 2.00000
7 -21.7474 2.00000
8 -21.6387 2.00000
9 -21.2419 2.00000
10 -21.2411 2.00000
11 -21.2384 2.00000
12 -21.2362 2.00000
13 -21.0656 2.00000
14 -21.0359 2.00000
15 -20.8950 2.00000
16 -20.7877 2.00000
17 -20.7804 2.00000
18 -20.7612 2.00000
19 -20.6850 2.00000
20 -20.5731 2.00000
21 -20.5086 2.00000
22 -20.4866 2.00000
23 -15.4437 2.00000
24 -12.1788 2.00000
25 -12.1462 2.00000
26 -11.5351 2.00000
27 -11.4928 2.00000
28 -10.8910 2.00000
29 -10.8237 2.00000
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31 -10.4172 2.00000
32 -10.4048 2.00000
33 -10.3952 2.00000
34 -10.3212 2.00000
35 -10.2322 2.00000
36 -10.2275 2.00000
37 -10.2054 2.00000
38 -10.1879 2.00000
39 -10.1570 2.00000
40 -10.1269 2.00000
41 -10.1049 2.00000
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55 -8.3329 2.00000
56 -8.3278 2.00000
57 -8.2988 2.00000
58 -8.0193 2.00000
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60 -7.7809 2.00000
61 -7.7656 2.00000
62 -7.5666 2.00000
63 -7.5067 2.00000
64 -7.0966 2.00000
65 -7.0522 2.00000
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67 -6.9499 2.00000
68 -6.9193 2.00000
69 -6.9105 2.00000
70 -6.9029 2.00000
71 -6.8939 2.00000
72 -6.8525 2.00000
73 -6.8032 2.00000
74 -6.7229 2.00000
75 -6.6602 2.00000
76 -6.6387 2.00000
77 -6.5493 2.00000
78 -6.3750 2.00000
79 -6.2512 2.00000
80 -6.2107 2.00000
81 -6.0515 2.00000
82 -6.0433 2.00000
83 -5.9182 2.00000
84 -5.7218 2.00000
85 -5.6707 2.00000
86 -5.6006 2.00000
87 -5.5545 2.00000
88 -5.5533 2.00000
89 -5.4985 2.00000
90 -5.4855 2.00000
91 -5.4804 2.00000
92 -5.4677 2.00000
93 -5.4560 2.00000
94 -5.4094 2.00000
95 -5.3347 2.00000
96 -5.2617 2.00000
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soft charge-density along one line, spin component 1
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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 144.55666 144.55666 144.55666
Ewald 28734.05878-34243.30699 28196.14512 87.29674 -39.95603 -67.06444
Hartree 33127.86588-27923.95895 32155.42378 61.50793 -39.13731 -54.20983
E(xc) -1327.56177 -1329.05105 -1327.12926 -0.00129 0.16520 -0.15911
Local -66114.53423 57906.18003-64587.82696 -155.05132 74.64729 113.32449
n-local 893.60504 910.07908 909.27844 1.23844 -2.73508 3.59295
augment -23.25163 -21.84504 -23.34110 -0.04487 0.94093 1.57943
Kinetic 4560.23404 4537.17726 4513.26345 3.83113 7.12568 1.73957
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0272498 -20.1690014 -19.6298683 -1.2232289 1.0506950 -1.1969407
in kB -3.8295437 -15.3638820 -14.9531934 -0.9318034 0.8003745 -0.9117782
external PRESSURE = -11.3822063 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.479E+02 -.439E+03 -.210E+02 0.702E+02 0.461E+03 0.269E+02 -.223E+02 -.213E+02 -.584E+01 0.690E-03 -.713E-02 0.679E-03
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.616E+01 0.125E-03 0.337E-02 -.137E-03
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.644E+01 0.106E-03 0.226E-02 -.589E-03
-.451E+02 -.448E+03 0.708E+01 0.675E+02 0.468E+03 -.132E+02 -.224E+02 -.207E+02 0.613E+01 0.484E-03 -.657E-02 0.157E-03
-.123E+01 -.203E+03 -.149E+02 0.679E-01 0.200E+03 -.238E+01 0.113E+01 0.363E+01 0.172E+02 0.298E-02 -.129E-01 0.343E-02
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.239E+02 0.209E+02 0.637E+01 0.124E-03 0.202E-02 0.904E-04
0.261E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.595E+01 0.102E-03 0.303E-02 0.654E-03
0.400E+02 -.855E+02 0.313E+02 -.451E+02 0.864E+02 -.358E+02 0.508E+01 -.917E+00 0.448E+01 0.200E-03 -.116E-02 0.269E-03
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.841E+00 -.466E+01 0.120E-03 0.506E-03 0.119E-03
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.882E+00 0.470E+01 0.111E-03 0.311E-03 -.148E-03
0.421E+02 -.862E+02 -.286E+02 -.472E+02 0.874E+02 0.330E+02 0.514E+01 -.115E+01 -.444E+01 0.204E-03 -.116E-02 -.625E-04
0.498E+02 -.115E+03 -.691E+01 -.560E+02 0.120E+03 0.518E+01 0.613E+01 -.526E+01 0.172E+01 -.405E-04 -.139E-02 0.280E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 0.125E-03 0.299E-03 0.600E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.875E+00 0.464E+01 0.882E-04 0.488E-03 0.174E-04
-.335E+02 -.119E+03 0.251E+02 0.388E+02 0.125E+03 -.256E+02 -.531E+01 -.604E+01 0.387E+00 -.160E-03 -.174E-02 -.310E-03
0.377E+02 -.826E+02 0.297E+02 -.428E+02 0.836E+02 -.341E+02 0.516E+01 -.969E+00 0.438E+01 0.221E-03 -.117E-02 0.226E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.854E+00 -.467E+01 0.121E-03 0.498E-03 0.121E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 0.108E-03 0.311E-03 -.149E-03
0.346E+02 -.858E+02 -.327E+02 -.397E+02 0.869E+02 0.371E+02 0.504E+01 -.104E+01 -.442E+01 0.298E-03 -.115E-02 -.140E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.875E+00 -.470E+01 0.120E-03 0.292E-03 0.559E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.465E+01 0.877E-04 0.488E-03 0.119E-04
0.507E+01 -.564E+02 -.105E+01 -.410E+01 0.513E+02 -.536E+00 -.109E+01 0.604E+01 0.172E+01 -.178E-02 0.429E-02 0.226E-02
0.188E+02 -.485E+03 -.285E+02 -.214E+02 0.497E+03 0.310E+02 0.291E+01 -.115E+02 -.272E+01 -.580E-02 -.543E-02 0.601E-02
-.212E+03 -.754E+03 -.726E+02 0.254E+03 0.768E+03 0.656E+02 -.425E+02 -.143E+02 0.697E+01 0.639E-02 -.664E-02 0.454E-02
-.304E+01 -.757E+03 0.345E+03 0.981E+01 0.775E+03 -.390E+03 -.674E+01 -.188E+02 0.450E+02 -.471E-02 -.875E-02 -.789E-02
0.485E+02 -.781E+03 -.331E+03 -.593E+02 0.797E+03 0.375E+03 0.108E+02 -.169E+02 -.437E+02 0.187E-02 -.426E-02 0.744E-02
0.192E+03 -.743E+03 0.394E+02 -.231E+03 0.755E+03 -.309E+02 0.393E+02 -.117E+02 -.850E+01 -.591E-02 -.635E-02 -.296E-02
0.877E+02 -.850E+03 -.123E+03 -.941E+02 0.893E+03 0.133E+03 0.612E+01 -.434E+02 -.964E+01 -.442E-02 0.948E-02 0.655E-02
-.159E+03 -.816E+03 0.213E+03 0.162E+03 0.821E+03 -.216E+03 -.265E+01 -.597E+01 0.303E+01 0.367E-02 0.931E-02 -.471E-02
-----------------------------------------------------------------------------------------------
-.745E+02 0.522E+02 0.223E+02 -.114E-12 -.227E-12 0.114E-12 0.745E+02 -.521E+02 -.222E+02 -.689E-02 -.856E-01 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50083 7.77692 0.68286 0.003438 0.004363 -0.002433
6.50469 9.75390 4.81972 -0.011669 0.017419 0.002667
0.75332 7.77530 2.09183 0.002831 -0.001085 0.007331
0.75542 9.70379 3.44515 -0.002843 0.015567 0.007375
6.55759 13.70613 4.73339 0.014991 -0.007587 -0.001058
0.79638 13.61314 3.33267 -0.064954 -0.033755 -0.051295
6.51146 11.61692 0.69900 -0.007944 0.000757 0.016324
6.47546 5.80698 4.79222 0.003889 -0.000218 0.002674
0.76356 11.61074 2.09349 -0.024958 -0.002635 -0.035076
0.72706 5.78805 3.40183 0.002869 -0.001116 0.001035
2.58048 16.67448 5.66779 0.004528 -0.022879 -0.006810
6.50400 7.79200 6.11766 0.002880 -0.003386 -0.000119
6.50650 9.71401 10.17612 0.009442 0.038966 -0.002998
0.75709 7.80424 7.51875 0.004552 0.009381 0.007861
0.76221 9.78642 8.80310 -0.003709 -0.015433 -0.001277
6.51114 13.61781 10.27914 0.043916 -0.011719 0.045954
0.77595 13.72088 8.92130 -0.035746 -0.045093 0.067771
6.51414 11.75183 6.09752 -0.003236 0.003428 -0.013176
6.47516 5.78637 10.21670 0.004389 -0.004421 -0.003384
0.76010 11.78624 7.51558 -0.003092 -0.030980 -0.024325
0.72860 5.80801 8.83092 0.003473 0.010032 -0.010762
2.66920 7.77663 0.68300 -0.002913 -0.008227 -0.005484
2.67200 9.75991 4.81868 0.007331 -0.011189 -0.002995
4.58488 7.77552 2.09082 -0.002206 0.012550 0.013557
4.58955 9.70381 3.44528 0.000929 0.028571 0.002020
2.71513 13.67251 4.70226 -0.022386 0.150523 0.089604
4.64129 13.63336 3.34201 0.063445 -0.020689 -0.014004
2.68337 11.60509 0.71754 0.017801 -0.020053 0.031367
2.64377 5.80233 4.79034 0.002465 0.011127 0.006094
4.60300 11.62015 2.10342 0.035230 0.000063 -0.029039
4.55997 5.79026 3.40210 -0.000010 -0.005678 0.000296
2.67080 7.79159 6.11429 0.000647 0.003139 -0.008339
2.67729 9.71538 10.18085 -0.010225 0.001869 -0.008863
4.58644 7.79827 7.51627 -0.002330 -0.001115 -0.001689
4.59030 9.77311 8.80269 0.001917 0.000160 -0.007843
2.67388 13.59300 10.31027 0.011169 -0.012223 0.031285
4.57100 13.67621 8.92309 0.059853 0.036706 -0.010475
2.67493 11.75732 6.09905 -0.000673 -0.108826 0.029673
2.64404 5.78553 10.21736 -0.002449 -0.003022 0.000544
4.59377 11.76314 7.50492 0.004292 -0.039829 -0.000654
4.55952 5.80529 8.83000 -0.001197 0.003576 -0.007159
4.61912 16.71657 8.02067 0.005544 0.119981 -0.204075
2.71565 15.02196 5.64110 -0.031197 0.186125 -0.122644
0.85383 14.93175 2.29376 -0.000146 0.011550 0.001686
2.55928 4.50523 5.86522 0.002317 0.009598 -0.001528
0.64110 4.48014 2.34015 0.001428 0.000921 0.000174
2.77755 14.90753 0.50835 0.015038 0.030951 0.020077
0.97913 15.16629 8.15587 -0.028056 -0.036036 0.009817
2.55781 4.48110 0.44557 0.002155 -0.002204 -0.000200
0.64356 4.52187 7.74307 0.003000 0.002979 0.003131
6.54372 15.03944 5.70358 -0.019494 -0.030628 0.030432
4.70770 14.93687 2.28852 -0.005380 0.006571 0.020441
6.38951 4.51115 5.86820 0.002960 -0.001890 -0.001581
4.47496 4.48338 2.33949 0.001479 -0.006008 0.000696
6.60276 14.93022 0.48658 0.001463 0.033955 -0.012543
4.56172 15.06869 8.05741 -0.035842 0.107353 -0.003797
6.39026 4.48207 0.44487 -0.000181 -0.003040 0.000077
4.47434 4.51684 7.74533 0.003536 -0.000325 0.001065
0.08947 15.03081 1.63968 -0.003922 -0.002334 0.009647
7.15049 4.42432 6.51932 0.000902 -0.002873 -0.001308
1.40005 4.38835 1.68913 0.001166 -0.003190 0.000646
2.01098 15.03911 1.15111 -0.017633 0.004305 0.010008
0.23268 15.76421 7.96260 -0.096307 0.098951 -0.009482
7.14886 4.39086 1.09657 0.000994 -0.003856 -0.000856
1.40563 4.43003 7.09378 -0.000374 -0.001464 0.003101
7.20871 15.75784 5.63261 -0.019422 0.050456 -0.045833
3.93208 15.04262 1.64877 -0.003502 0.010699 0.000176
3.31950 4.41670 6.51676 0.000587 0.001958 -0.002972
5.23336 4.39194 1.68780 0.002037 -0.004468 -0.000189
5.83784 15.04877 1.13887 0.004805 -0.011164 -0.014339
3.31669 4.39032 1.09681 0.001923 -0.003674 0.000064
5.23582 4.42783 7.09494 0.001871 -0.002574 0.001054
3.34349 18.89167 7.09323 -0.124862 0.914088 0.140046
3.57770 17.34849 6.84582 0.219412 -0.026756 -0.291144
6.16538 17.08676 7.80876 0.049898 -0.028866 0.004511
2.76899 17.19979 4.17972 0.025169 -0.115369 -0.020247
4.26960 17.22726 9.49550 -0.023423 -0.048915 -0.151006
0.99773 16.93171 5.95825 0.246098 -0.012721 -0.045753
3.18048 19.83827 7.34544 -0.269221 -0.194261 0.332538
4.55732 18.88516 5.53057 -0.018557 -0.984862 0.225938
-----------------------------------------------------------------------------------
total drift: 0.006321 0.018098 0.026097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2569775911 eV
energy without entropy= -444.2015830750 energy(sigma->0) = -444.23851275
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.925 0.057 1.706
2 0.723 0.925 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.921 0.166 1.793
6 0.711 0.925 0.153 1.789
7 0.726 0.934 0.058 1.719
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.624 0.938 0.469 2.031
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.711 0.921 0.152 1.785
17 0.706 0.924 0.167 1.797
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.914 0.055 1.696
21 0.706 0.915 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.725 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.705 0.920 0.171 1.796
27 0.711 0.921 0.153 1.785
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.720
31 0.706 0.916 0.149 1.772
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.930 0.155 1.796
37 0.704 0.920 0.172 1.796
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.945 0.479 2.047
43 1.239 2.962 0.005 4.206
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.246 2.943 0.010 4.199
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.007 0.000 0.136
74 0.997 2.097 0.006 3.100
75 1.473 3.753 0.005 5.231
76 1.475 3.748 0.006 5.230
77 1.475 3.747 0.006 5.227
78 1.472 3.752 0.005 5.228
79 1.473 3.732 0.006 5.211
80 1.495 3.570 0.001 5.066
--------------------------------------------------
tot 61.82 110.33 5.01 177.16
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 788.812
User time (sec): 787.000
System time (sec): 1.812
Elapsed time (sec): 788.929
Maximum memory used (kb): 1593160.
Average memory used (kb): N/A
Minor page faults: 172958
Major page faults: 0
Voluntary context switches: 8823