iterations/neb0_image08_iter9_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 09:55:21
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 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.35 5 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.657 0.521- 76 1.63 43 1.68 78 1.69 74 1.74 80 1.82
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.950- 55 1.68 7 2.35 17 2.37 37 2.40
17 0.103 0.541 0.822- 48 1.62 16 2.37 20 2.38 36 2.39
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 17 2.38 18 2.38 38 2.38 15 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.539 0.434- 43 1.66 6 2.35 27 2.36 38 2.37
27 0.606 0.542 0.314- 52 1.68 26 2.36 5 2.37 30 2.39
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.68 28 2.34 37 2.38 17 2.39
37 0.601 0.541 0.820- 56 1.64 36 2.38 40 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.662 0.743- 75 1.58 77 1.59 56 1.64 74 1.70
43 0.328 0.591 0.529- 26 1.66 11 1.68
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.02 36 1.68
48 0.111 0.603 0.779- 63 1.02 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.870 0.592 0.538- 66 0.98 5 1.65
52 0.617 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.595 0.597 0.742- 42 1.64 37 1.64
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.096 0.628 0.707- 48 1.02
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.622 0.534- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.752 0.647- 79 0.93
74 0.454 0.688 0.641- 42 1.70 11 1.74
75 0.792 0.680 0.721- 42 1.58
76 0.283 0.682 0.390- 11 1.63
77 0.542 0.680 0.878- 42 1.59
78 0.141 0.664 0.581- 11 1.69
79 0.436 0.788 0.662- 73 0.93
80 0.558 0.676 0.467- 11 1.82
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)
0.849363660 0.307901650 0.062480420
0.850004080 0.385346970 0.444285890
0.099283970 0.307613450 0.192384550
0.099550650 0.383575620 0.317644000
0.859852320 0.542633100 0.438356060
0.102957580 0.537610010 0.305367130
0.847080700 0.459127410 0.066585020
0.845740190 0.229982410 0.442187670
0.099269600 0.458627750 0.191982410
0.095486560 0.229201650 0.313722260
0.342888960 0.656825150 0.521381970
0.849988930 0.308242400 0.565064620
0.849359050 0.384630130 0.938934230
0.099610530 0.309483960 0.694630030
0.100593120 0.388092780 0.813080800
0.852428850 0.537523410 0.950336750
0.103378040 0.541405510 0.822055990
0.851332020 0.464416450 0.560380370
0.845725210 0.229218650 0.942491830
0.101049000 0.466338910 0.690561120
0.095895490 0.230398840 0.814981210
0.349429060 0.307935130 0.062632680
0.350147410 0.384670910 0.443443760
0.599473660 0.308139250 0.192379110
0.600503590 0.384195010 0.317827070
0.349853170 0.539335800 0.434243650
0.606469020 0.542260040 0.313524030
0.353873030 0.458880420 0.068783890
0.345341990 0.229609990 0.442059320
0.601872300 0.461504880 0.199869320
0.595608220 0.229677070 0.313953960
0.348896770 0.307798860 0.564854520
0.351311590 0.384766870 0.939536800
0.599333540 0.308652440 0.693417980
0.600230370 0.386771810 0.812005570
0.353468550 0.537081900 0.952930870
0.600674390 0.541217600 0.819658530
0.351319230 0.463095600 0.560913560
0.345891420 0.229251870 0.942656900
0.601323260 0.464924240 0.690640820
0.595709920 0.229974310 0.814716640
0.596923110 0.661606510 0.743050150
0.328171680 0.590751690 0.528565230
0.113084910 0.589672610 0.208842830
0.334644380 0.178047470 0.540391720
0.084385570 0.177451780 0.215954510
0.363387360 0.589586590 0.046691990
0.110626450 0.602573440 0.778782410
0.334675550 0.177738600 0.041055390
0.084866080 0.179835310 0.713961360
0.869964040 0.591828840 0.538233610
0.617415480 0.591131740 0.208443440
0.834404490 0.178552890 0.540858370
0.584826820 0.178017410 0.215899920
0.862008780 0.590197800 0.043715430
0.594725920 0.596950820 0.742455240
0.834692430 0.177716430 0.040901220
0.584565900 0.179167290 0.714359870
0.012973260 0.594268430 0.149103880
0.933572360 0.175282880 0.601056610
0.183363980 0.173914360 0.155819730
0.263073130 0.594081520 0.107008790
0.095766750 0.627853390 0.706724790
0.933652320 0.174108760 0.101057120
0.184340820 0.176023310 0.654153330
0.952595250 0.621554380 0.534237600
0.514963090 0.595445170 0.150320250
0.433621650 0.174716850 0.600692260
0.683807320 0.174399330 0.155775390
0.763227110 0.594183130 0.105530120
0.433693210 0.174231280 0.101179930
0.683886800 0.175664110 0.654315280
0.442853630 0.751774640 0.647043780
0.453544370 0.687997210 0.640764510
0.792201110 0.679824370 0.721486330
0.282532410 0.682114300 0.389640940
0.542211140 0.680409390 0.877536890
0.140986080 0.663821190 0.581207400
0.435771500 0.787809100 0.661616010
0.558467460 0.676189830 0.466874400
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)
0.84936366 0.30790165 0.06248042
0.85000408 0.38534697 0.44428589
0.09928397 0.30761345 0.19238455
0.09955065 0.38357562 0.31764400
0.85985232 0.54263310 0.43835606
0.10295758 0.53761001 0.30536713
0.84708070 0.45912741 0.06658502
0.84574019 0.22998241 0.44218767
0.09926960 0.45862775 0.19198241
0.09548656 0.22920165 0.31372226
0.34288896 0.65682515 0.52138197
0.84998893 0.30824240 0.56506462
0.84935905 0.38463013 0.93893423
0.09961053 0.30948396 0.69463003
0.10059312 0.38809278 0.81308080
0.85242885 0.53752341 0.95033675
0.10337804 0.54140551 0.82205599
0.85133202 0.46441645 0.56038037
0.84572521 0.22921865 0.94249183
0.10104900 0.46633891 0.69056112
0.09589549 0.23039884 0.81498121
0.34942906 0.30793513 0.06263268
0.35014741 0.38467091 0.44344376
0.59947366 0.30813925 0.19237911
0.60050359 0.38419501 0.31782707
0.34985317 0.53933580 0.43424365
0.60646902 0.54226004 0.31352403
0.35387303 0.45888042 0.06878389
0.34534199 0.22960999 0.44205932
0.60187230 0.46150488 0.19986932
0.59560822 0.22967707 0.31395396
0.34889677 0.30779886 0.56485452
0.35131159 0.38476687 0.93953680
0.59933354 0.30865244 0.69341798
0.60023037 0.38677181 0.81200557
0.35346855 0.53708190 0.95293087
0.60067439 0.54121760 0.81965853
0.35131923 0.46309560 0.56091356
0.34589142 0.22925187 0.94265690
0.60132326 0.46492424 0.69064082
0.59570992 0.22997431 0.81471664
0.59692311 0.66160651 0.74305015
0.32817168 0.59075169 0.52856523
0.11308491 0.58967261 0.20884283
0.33464438 0.17804747 0.54039172
0.08438557 0.17745178 0.21595451
0.36338736 0.58958659 0.04669199
0.11062645 0.60257344 0.77878241
0.33467555 0.17773860 0.04105539
0.08486608 0.17983531 0.71396136
0.86996404 0.59182884 0.53823361
0.61741548 0.59113174 0.20844344
0.83440449 0.17855289 0.54085837
0.58482682 0.17801741 0.21589992
0.86200878 0.59019780 0.04371543
0.59472592 0.59695082 0.74245524
0.83469243 0.17771643 0.04090122
0.58456590 0.17916729 0.71435987
0.01297326 0.59426843 0.14910388
0.93357236 0.17528288 0.60105661
0.18336398 0.17391436 0.15581973
0.26307313 0.59408152 0.10700879
0.09576675 0.62785339 0.70672479
0.93365232 0.17410876 0.10105712
0.18434082 0.17602331 0.65415333
0.95259525 0.62155438 0.53423760
0.51496309 0.59544517 0.15032025
0.43362165 0.17471685 0.60069226
0.68380732 0.17439933 0.15577539
0.76322711 0.59418313 0.10553012
0.43369321 0.17423128 0.10117993
0.68388680 0.17566411 0.65431528
0.44285363 0.75177464 0.64704378
0.45354437 0.68799721 0.64076451
0.79220111 0.67982437 0.72148633
0.28253241 0.68211430 0.38964094
0.54221114 0.68040939 0.87753689
0.14098608 0.66382119 0.58120740
0.43577150 0.78780910 0.66161601
0.55846746 0.67618983 0.46687440
position of ions in cartesian coordinates (Angst):
6.50875866 7.79797877 0.67711656
6.51366627 9.75937443 4.81484170
0.76082299 7.79067976 2.08492139
0.76286659 9.71451287 3.44239062
6.58913431 13.74283442 4.75057859
0.78897423 13.61561864 3.30934298
6.49126411 11.62795261 0.72159917
6.48099165 5.82458051 4.79210275
0.76071287 11.61529812 2.08056329
0.73172306 5.80480683 3.39988970
2.62759239 16.63488511 5.65035197
6.51355017 7.80660867 6.12375220
6.50872334 9.74121960 10.17547437
0.76332545 7.83805267 7.52788624
0.77085514 9.82891536 8.81156803
6.53224752 13.61342539 10.29904645
0.79219626 13.71174423 8.90883450
6.52384240 11.76190390 6.07298777
6.48087686 5.80523737 10.21402901
0.77434859 11.81059250 7.48379040
0.73485673 5.83512710 8.83216327
2.67770983 7.79882669 0.67876664
2.68321462 9.74225240 4.80571532
4.59382660 7.80399627 2.08486243
4.60171906 9.73019966 3.44437459
2.68095983 13.65932634 4.70601134
4.64743275 13.73338623 3.39774143
2.71176442 11.62169729 0.74542890
2.64639020 5.81514853 4.79071179
4.61220762 11.68816489 2.16603579
4.56420535 5.81684741 3.40240069
2.67363084 7.79537549 6.12147530
2.69213585 9.74468270 10.18200458
4.59275285 7.81699343 7.51475094
4.59962535 9.79546021 8.79991548
2.70866485 13.60224362 10.32715960
4.60302792 13.70698518 8.88285260
2.69219439 11.72845178 6.07876609
2.65060054 5.80607871 10.21581792
4.60800027 11.77476429 7.48465413
4.56498469 5.82437537 8.82929605
4.57428148 16.75597879 8.05262767
2.51481240 14.96149545 5.72819882
0.86658097 14.93416646 2.26328405
2.56441335 4.50926583 5.85636557
0.64665506 4.49417927 2.34035517
2.78467368 14.93198790 0.50601324
0.84774155 15.26089546 8.43986746
2.56465221 4.50144333 0.44492794
0.65033726 4.55454503 7.73738489
6.66662143 14.98877557 5.83297757
4.73131656 14.97112067 2.25895575
6.39412505 4.52206620 5.86142278
4.48158640 4.50850453 2.33976357
6.60565948 14.94746752 0.47375548
4.55744420 15.11849586 8.04618047
6.39633156 4.50088185 0.44325716
4.47958695 4.53762662 7.74170364
0.09941539 15.05056111 1.61587751
7.15405835 4.43924928 6.51380676
1.40513652 4.40458986 1.68865893
2.01595570 15.04582739 1.15968208
0.73387018 15.90114053 7.65896030
7.15467109 4.40951328 1.09518228
1.41262214 4.45800155 7.08922972
7.29983266 15.74161054 5.78967177
3.94621365 15.08036346 1.62905963
3.32288607 4.42491389 6.50985820
5.24008387 4.41687231 1.68817840
5.84868567 15.04840079 1.14365735
3.32343444 4.41261624 1.09651321
5.24069294 4.44890438 7.09098481
3.39363165 19.03959489 7.01218168
3.47555586 17.42435494 6.94413159
6.07071633 17.21736796 7.81893494
2.16507411 17.27536318 4.22264017
4.15501819 17.23218429 9.51009544
1.08039043 16.81206822 6.29869571
3.33936058 19.95221083 7.17010472
4.27959199 17.12531887 5.05963926
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2362
Maximum index for augmentation-charges 4210 (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 : 1696
total energy-change (2. order) : 0.2104652E+04 (-0.1160377E+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 = 23969.05845857
-Hartree energ DENC = -38143.96715850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30915972
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00100563
eigenvalues EBANDS = -530.83725895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.65155936 eV
energy without entropy = 2104.65055373 energy(sigma->0) = 2104.65122415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2243326E+04 (-0.2153973E+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 = 23969.05845857
-Hartree energ DENC = -38143.96715850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30915972
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00778164
eigenvalues EBANDS = -2774.17030127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.67470695 eV
energy without entropy = -138.68248859 energy(sigma->0) = -138.67730083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3268129E+03 (-0.3233114E+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 = 23969.05845857
-Hartree energ DENC = -38143.96715850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30915972
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01882208
eigenvalues EBANDS = -3100.95658976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.48759916 eV
energy without entropy = -465.46877708 energy(sigma->0) = -465.48132513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1250388E+02 (-0.1245726E+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 = 23969.05845857
-Hartree energ DENC = -38143.96715850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30915972
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01815082
eigenvalues EBANDS = -3113.46114165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.99147979 eV
energy without entropy = -477.97332897 energy(sigma->0) = -477.98542952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4946653E+00 (-0.4944219E+00)
number of electron 325.9999897 magnetization
augmentation part 12.2288346 magnetization
Broyden mixing:
rms(total) = 0.42755E+01 rms(broyden)= 0.42721E+01
rms(prec ) = 0.44651E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38143.96715850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30915972
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01820145
eigenvalues EBANDS = -3113.95575636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.48614513 eV
energy without entropy = -478.46794368 energy(sigma->0) = -478.48007798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3080704E+02 (-0.1448773E+02)
number of electron 325.9999906 magnetization
augmentation part 9.4087662 magnetization
Broyden mixing:
rms(total) = 0.27054E+01 rms(broyden)= 0.27032E+01
rms(prec ) = 0.27598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38550.15309906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67004037
PAW double counting = 19889.08234326 -19220.18221864
entropy T*S EENTRO = 0.02036509
eigenvalues EBANDS = -2697.05687383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.67911003 eV
energy without entropy = -447.69947512 energy(sigma->0) = -447.68589840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9106822E+00 (-0.2478247E+01)
number of electron 325.9999900 magnetization
augmentation part 9.1433104 magnetization
Broyden mixing:
rms(total) = 0.13415E+01 rms(broyden)= 0.13392E+01
rms(prec ) = 0.14103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
1.2075 0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38596.98929481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51490307
PAW double counting = 26846.33681679 -26177.35523574
entropy T*S EENTRO = -0.00567056
eigenvalues EBANDS = -2653.21027932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.76842780 eV
energy without entropy = -446.76275724 energy(sigma->0) = -446.76653761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.5552304E+00 (-0.7567345E+00)
number of electron 325.9999907 magnetization
augmentation part 8.9806366 magnetization
Broyden mixing:
rms(total) = 0.98766E+00 rms(broyden)= 0.98446E+00
rms(prec ) = 0.10598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
1.2832 1.2832 0.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38607.53602869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.29903172
PAW double counting = 30844.34167818 -30175.12874061
entropy T*S EENTRO = 0.01848318
eigenvalues EBANDS = -2646.25841478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.32365822 eV
energy without entropy = -447.34214139 energy(sigma->0) = -447.32981928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.2008227E+01 (-0.2263894E+00)
number of electron 325.9999909 magnetization
augmentation part 9.1483866 magnetization
Broyden mixing:
rms(total) = 0.46273E+00 rms(broyden)= 0.46261E+00
rms(prec ) = 0.49539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
2.1089 1.0533 1.0533 0.5495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38620.27360202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.48940520
PAW double counting = 32855.38564125 -32185.90674938
entropy T*S EENTRO = -0.02828055
eigenvalues EBANDS = -2632.92217816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31543089 eV
energy without entropy = -445.28715034 energy(sigma->0) = -445.30600404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.8038092E+00 (-0.9797982E+00)
number of electron 325.9999899 magnetization
augmentation part 9.4917930 magnetization
Broyden mixing:
rms(total) = 0.73611E+00 rms(broyden)= 0.73155E+00
rms(prec ) = 0.82749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
2.3246 0.9966 0.9966 0.5323 0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38648.72194850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75633778
PAW double counting = 34448.03300584 -33778.45879636
entropy T*S EENTRO = -0.00885714
eigenvalues EBANDS = -2607.65931446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11924005 eV
energy without entropy = -446.11038291 energy(sigma->0) = -446.11628767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.9044815E+00 (-0.8035195E-01)
number of electron 325.9999904 magnetization
augmentation part 9.2184662 magnetization
Broyden mixing:
rms(total) = 0.15404E+00 rms(broyden)= 0.14603E+00
rms(prec ) = 0.15936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
2.3143 1.0730 1.0730 0.6436 0.5338 0.5338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38657.14218048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66435221
PAW double counting = 34997.34434145 -34327.96633137
entropy T*S EENTRO = -0.04811403
eigenvalues EBANDS = -2599.00715915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21475858 eV
energy without entropy = -445.16664455 energy(sigma->0) = -445.19872057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1543700E+00 (-0.1297149E+00)
number of electron 325.9999901 magnetization
augmentation part 9.3630938 magnetization
Broyden mixing:
rms(total) = 0.45375E+00 rms(broyden)= 0.45209E+00
rms(prec ) = 0.51847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.2835 1.3908 0.8738 0.8738 0.9465 0.5254 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38658.54269688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68501523
PAW double counting = 34910.73257141 -34241.32075191
entropy T*S EENTRO = -0.03359472
eigenvalues EBANDS = -2597.83000449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36912858 eV
energy without entropy = -445.33553385 energy(sigma->0) = -445.35793034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.7740914E-01 (-0.2333575E+00)
number of electron 325.9999907 magnetization
augmentation part 9.1331667 magnetization
Broyden mixing:
rms(total) = 0.26850E+00 rms(broyden)= 0.26235E+00
rms(prec ) = 0.29930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
2.2907 1.8139 0.9103 0.9103 0.7069 0.7069 0.5810 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38659.09353931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89961734
PAW double counting = 34874.52769387 -34205.11804142
entropy T*S EENTRO = -0.02373885
eigenvalues EBANDS = -2597.42404384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29171944 eV
energy without entropy = -445.26798059 energy(sigma->0) = -445.28380649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2557688E-01 (-0.4484595E-02)
number of electron 325.9999906 magnetization
augmentation part 9.1634206 magnetization
Broyden mixing:
rms(total) = 0.15505E+00 rms(broyden)= 0.15503E+00
rms(prec ) = 0.17565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
2.4833 2.4833 0.9583 0.9583 0.7569 0.7569 0.5739 0.5739 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38660.74024980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96229837
PAW double counting = 34825.45672778 -34156.01174538
entropy T*S EENTRO = -0.04075475
eigenvalues EBANDS = -2595.83275156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26614256 eV
energy without entropy = -445.22538780 energy(sigma->0) = -445.25255764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.6044406E-02 (-0.1400544E-01)
number of electron 325.9999904 magnetization
augmentation part 9.2413606 magnetization
Broyden mixing:
rms(total) = 0.94197E-01 rms(broyden)= 0.91757E-01
rms(prec ) = 0.10696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.6254 2.4892 0.6844 0.6844 0.9114 0.9114 0.8272 0.8272 0.5700 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.88325091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00327038
PAW double counting = 34688.72498258 -34019.22504080
entropy T*S EENTRO = -0.06444397
eigenvalues EBANDS = -2594.75594820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26009815 eV
energy without entropy = -445.19565418 energy(sigma->0) = -445.23861683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2046886E-03 (-0.2151421E-02)
number of electron 325.9999904 magnetization
augmentation part 9.2265216 magnetization
Broyden mixing:
rms(total) = 0.31316E-01 rms(broyden)= 0.31247E-01
rms(prec ) = 0.36038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
2.5929 2.5929 0.9827 0.9827 0.9845 0.6881 0.6881 0.6403 0.6403 0.5382
0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38662.02386935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02903911
PAW double counting = 34662.52142063 -33993.01867151
entropy T*S EENTRO = -0.06338939
eigenvalues EBANDS = -2594.64475574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25989347 eV
energy without entropy = -445.19650407 energy(sigma->0) = -445.23876367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1302589E-02 (-0.2110857E-03)
number of electron 325.9999904 magnetization
augmentation part 9.2284695 magnetization
Broyden mixing:
rms(total) = 0.30166E-01 rms(broyden)= 0.30161E-01
rms(prec ) = 0.35332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
2.8247 2.3941 1.2763 1.0289 1.0289 0.7201 0.7201 0.6404 0.6404 0.6003
0.6003 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.97638590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03034598
PAW double counting = 34641.37669277 -33971.87921778
entropy T*S EENTRO = -0.06345433
eigenvalues EBANDS = -2594.68950957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26119605 eV
energy without entropy = -445.19774173 energy(sigma->0) = -445.24004461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1659492E-02 (-0.5441031E-03)
number of electron 325.9999905 magnetization
augmentation part 9.2085451 magnetization
Broyden mixing:
rms(total) = 0.30869E-01 rms(broyden)= 0.30362E-01
rms(prec ) = 0.34974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
2.9952 2.2918 2.2918 0.9939 0.9939 0.7158 0.7158 0.8172 0.8172 0.6627
0.6627 0.5413 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38662.12815947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06082344
PAW double counting = 34639.10982882 -33969.62255426
entropy T*S EENTRO = -0.05733209
eigenvalues EBANDS = -2594.56579477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26285555 eV
energy without entropy = -445.20552346 energy(sigma->0) = -445.24374485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2216729E-02 (-0.1280787E-03)
number of electron 325.9999905 magnetization
augmentation part 9.2136731 magnetization
Broyden mixing:
rms(total) = 0.11766E-01 rms(broyden)= 0.11748E-01
rms(prec ) = 0.13528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
3.3020 2.4348 2.4348 0.9675 0.9675 0.7230 0.7230 0.9223 0.7918 0.7918
0.6990 0.6990 0.5451 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38662.20885681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07041756
PAW double counting = 34626.60297517 -33957.11736800
entropy T*S EENTRO = -0.05922961
eigenvalues EBANDS = -2594.49334337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26507227 eV
energy without entropy = -445.20584267 energy(sigma->0) = -445.24532907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1621407E-02 (-0.6463935E-04)
number of electron 325.9999904 magnetization
augmentation part 9.2189394 magnetization
Broyden mixing:
rms(total) = 0.42448E-02 rms(broyden)= 0.40289E-02
rms(prec ) = 0.51106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
3.3801 2.4181 2.4181 0.7232 0.7232 1.0055 1.0055 0.9117 0.9117 0.9650
0.3248 0.6732 0.6732 0.6477 0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38662.04190885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06315291
PAW double counting = 34617.59091609 -33948.10207344
entropy T*S EENTRO = -0.06070175
eigenvalues EBANDS = -2594.65641141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26669368 eV
energy without entropy = -445.20599193 energy(sigma->0) = -445.24645976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1006390E-02 (-0.1589233E-04)
number of electron 325.9999904 magnetization
augmentation part 9.2184142 magnetization
Broyden mixing:
rms(total) = 0.23308E-02 rms(broyden)= 0.23239E-02
rms(prec ) = 0.29102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
4.0565 2.5355 2.2894 2.2894 0.7229 0.7229 0.9350 0.9350 0.9930 0.9930
0.3248 0.6649 0.6649 0.7833 0.7137 0.5465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.93796434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06147965
PAW double counting = 34620.78128470 -33951.29002826
entropy T*S EENTRO = -0.06027232
eigenvalues EBANDS = -2594.76253228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26770007 eV
energy without entropy = -445.20742775 energy(sigma->0) = -445.24760930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1118418E-02 (-0.1446253E-04)
number of electron 325.9999904 magnetization
augmentation part 9.2181272 magnetization
Broyden mixing:
rms(total) = 0.17307E-02 rms(broyden)= 0.17288E-02
rms(prec ) = 0.20209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
5.4026 2.9684 2.3538 2.0178 0.7229 0.7229 0.9285 0.9285 1.0499 1.0499
1.0068 0.3248 0.6717 0.6717 0.5457 0.7425 0.7425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.77937162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06082991
PAW double counting = 34626.61611676 -33957.12355941
entropy T*S EENTRO = -0.06022327
eigenvalues EBANDS = -2594.92294363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26881849 eV
energy without entropy = -445.20859521 energy(sigma->0) = -445.24874406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2904335E-03 (-0.6495025E-05)
number of electron 325.9999904 magnetization
augmentation part 9.2190625 magnetization
Broyden mixing:
rms(total) = 0.24320E-02 rms(broyden)= 0.24125E-02
rms(prec ) = 0.27772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
6.0134 2.8584 2.3077 2.3077 1.1659 1.1659 0.7230 0.7230 0.9482 0.9482
0.8763 0.8763 0.3248 0.6608 0.6608 0.5452 0.6979 0.6979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.70737783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06012463
PAW double counting = 34628.38675531 -33958.89521908
entropy T*S EENTRO = -0.06057907
eigenvalues EBANDS = -2594.99314567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26910892 eV
energy without entropy = -445.20852986 energy(sigma->0) = -445.24891590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.9980694E-04 (-0.1957902E-05)
number of electron 325.9999905 magnetization
augmentation part 9.2182132 magnetization
Broyden mixing:
rms(total) = 0.74358E-03 rms(broyden)= 0.71429E-03
rms(prec ) = 0.84613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
6.4474 2.9550 2.2449 2.2449 1.4451 0.7228 0.7228 0.9950 0.9950 0.8715
0.8715 1.0240 1.0240 0.3248 0.6711 0.6711 0.5455 0.6766 0.6766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.66297481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06030810
PAW double counting = 34628.46113548 -33958.96936965
entropy T*S EENTRO = -0.06027857
eigenvalues EBANDS = -2595.03836208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26920873 eV
energy without entropy = -445.20893016 energy(sigma->0) = -445.24911587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.7005395E-04 (-0.5200268E-06)
number of electron 325.9999904 magnetization
augmentation part 9.2184435 magnetization
Broyden mixing:
rms(total) = 0.42305E-03 rms(broyden)= 0.42004E-03
rms(prec ) = 0.49787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
7.2772 2.8338 2.4841 2.0816 2.0816 1.2071 1.2071 0.7228 0.7228 0.8953
0.8953 0.9985 0.9985 1.0059 0.3248 0.6647 0.6647 0.5453 0.6788 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.63101304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06023930
PAW double counting = 34629.06902134 -33959.57738031
entropy T*S EENTRO = -0.06035163
eigenvalues EBANDS = -2595.07012723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26927878 eV
energy without entropy = -445.20892715 energy(sigma->0) = -445.24916157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6127640E-04 (-0.3044983E-06)
number of electron 325.9999904 magnetization
augmentation part 9.2185363 magnetization
Broyden mixing:
rms(total) = 0.75854E-03 rms(broyden)= 0.75661E-03
rms(prec ) = 0.86936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
7.5847 3.1192 2.6436 2.3586 1.7001 1.7001 1.0987 1.0987 0.7228 0.7228
0.8925 0.8925 0.9857 0.9857 0.9762 0.3248 0.6651 0.6651 0.5453 0.6833
0.6833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.59211957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06022784
PAW double counting = 34628.81278871 -33959.32134032
entropy T*S EENTRO = -0.06040680
eigenvalues EBANDS = -2595.10882271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26934006 eV
energy without entropy = -445.20893326 energy(sigma->0) = -445.24920446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3344368E-04 (-0.4470215E-06)
number of electron 325.9999905 magnetization
augmentation part 9.2180561 magnetization
Broyden mixing:
rms(total) = 0.84144E-03 rms(broyden)= 0.83077E-03
rms(prec ) = 0.95930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
7.6839 3.3024 2.5427 2.5427 2.0676 1.2291 1.2291 1.3371 0.7228 0.7228
0.8990 0.8990 1.0644 0.9609 0.9609 0.3248 0.8593 0.6653 0.6653 0.5453
0.6873 0.6873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.54627686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05956792
PAW double counting = 34628.96392478 -33959.47257458
entropy T*S EENTRO = -0.06025081
eigenvalues EBANDS = -2595.15409673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26937350 eV
energy without entropy = -445.20912269 energy(sigma->0) = -445.24928990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1069181E-04 (-0.1017674E-06)
number of electron 325.9999904 magnetization
augmentation part 9.2181476 magnetization
Broyden mixing:
rms(total) = 0.54985E-03 rms(broyden)= 0.54983E-03
rms(prec ) = 0.62991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
7.7673 3.5520 2.6532 2.4872 2.1577 1.4349 1.4349 0.7228 0.7228 1.0356
1.0356 1.1042 1.1042 0.8820 0.8820 0.9528 0.9528 0.3248 0.6657 0.6657
0.5453 0.6860 0.6860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.52729921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05920469
PAW double counting = 34628.65831948 -33959.16693075
entropy T*S EENTRO = -0.06028119
eigenvalues EBANDS = -2595.17273001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26938420 eV
energy without entropy = -445.20910301 energy(sigma->0) = -445.24929047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7725997E-05 (-0.1113854E-06)
number of electron 325.9999904 magnetization
augmentation part 9.2181476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23969.05845857
-Hartree energ DENC = -38661.51148340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05901876
PAW double counting = 34628.51839344 -33959.02695427
entropy T*S EENTRO = -0.06035717
eigenvalues EBANDS = -2595.18834205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26939192 eV
energy without entropy = -445.20903475 energy(sigma->0) = -445.24927287
--------------------------------------------------------------------------------------------------------
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 -89.8161 2 -89.8296 3 -89.8111 4 -89.8113 5 -89.9231
6 -89.9006 7 -89.6773 8 -90.1633 9 -89.6769 10 -90.1555
11 -90.2473 12 -89.7848 13 -89.8286 14 -89.8138 15 -89.9094
16 -90.0559 17 -90.0621 18 -89.8066 19 -90.1479 20 -89.8523
21 -90.1625 22 -89.8155 23 -89.8385 24 -89.8173 25 -89.7981
26 -89.9700 27 -90.0035 28 -89.6784 29 -90.1649 30 -89.7135
31 -90.1606 32 -89.7860 33 -89.8352 34 -89.7972 35 -89.8734
36 -90.0452 37 -90.2229 38 -89.8295 39 -90.1483 40 -89.8681
41 -90.1604 42 -90.2911 43 -76.3532 44 -76.7046 45 -76.9419
46 -76.9426 47 -76.6789 48 -76.2211 49 -76.9445 50 -76.9499
51 -76.3084 52 -76.7361 53 -76.9374 54 -76.9443 55 -76.7033
56 -76.6384 57 -76.9458 58 -76.9396 59 -39.8987 60 -40.2542
61 -40.2811 62 -39.7877 63 -39.5544 64 -40.2783 65 -40.2549
66 -40.0384 67 -39.8689 68 -40.2623 69 -40.2789 70 -39.8094
71 -40.2801 72 -40.2479 73 -38.5160 74 -68.6213 75 -80.6179
76 -79.5812 77 -80.5201 78 -80.4136 79 -78.1194 80 -79.5838
E-fermi : -0.8389 XC(G=0): -5.5266 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.6360 2.00000
3 -24.5170 2.00000
4 -23.7850 2.00000
5 -22.9742 2.00000
6 -22.6707 2.00000
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34 -10.2782 2.00000
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133 -3.3821 2.00000
134 -3.3621 2.00000
135 -3.1579 2.00000
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137 -3.0243 2.00000
138 -2.6061 2.00000
139 -2.5892 2.00000
140 -2.5328 2.00000
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144 -2.3088 2.00000
145 -2.3032 2.00000
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149 -2.2083 2.00000
150 -2.1986 2.00000
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153 -2.0288 2.00000
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160 -1.4138 2.00037
161 -1.0801 2.07080
162 -0.9046 1.52408
163 -0.8207 0.84617
164 -0.5862 -0.07048
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166 0.6572 -0.00000
167 0.6658 -0.00000
168 0.7313 -0.00000
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175 1.1068 -0.00000
176 1.2131 -0.00000
177 1.2611 -0.00000
178 1.3972 -0.00000
179 1.5954 -0.00000
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181 1.7248 -0.00000
182 1.7412 -0.00000
183 2.0862 -0.00000
184 2.1023 -0.00000
185 2.1665 -0.00000
186 2.2478 -0.00000
187 2.2652 -0.00000
188 2.3180 -0.00000
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190 2.4552 -0.00000
191 2.5009 -0.00000
192 2.5083 -0.00000
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198 2.8968 -0.00000
199 3.0209 -0.00000
200 3.1232 -0.00000
201 3.1953 -0.00000
202 3.2046 -0.00000
203 3.2258 -0.00000
204 3.2590 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0427 2.00000
2 -24.6362 2.00000
3 -24.5166 2.00000
4 -23.7850 2.00000
5 -22.9730 2.00000
6 -22.6697 2.00000
7 -21.5257 2.00000
8 -21.5228 2.00000
9 -21.4922 2.00000
10 -21.4898 2.00000
11 -21.3694 2.00000
12 -21.3434 2.00000
13 -20.8338 2.00000
14 -20.8316 2.00000
15 -20.7947 2.00000
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17 -20.6831 2.00000
18 -20.5468 2.00000
19 -20.5086 2.00000
20 -20.5027 2.00000
21 -20.2967 2.00000
22 -20.2496 2.00000
23 -15.3352 2.00000
24 -11.8035 2.00000
25 -11.7986 2.00000
26 -11.1695 2.00000
27 -11.1636 2.00000
28 -10.9365 2.00000
29 -10.9144 2.00000
30 -10.7962 2.00000
31 -10.7900 2.00000
32 -10.6739 2.00000
33 -10.6169 2.00000
34 -10.4967 2.00000
35 -10.4792 2.00000
36 -10.2962 2.00000
37 -10.2642 2.00000
38 -10.2585 2.00000
39 -10.2319 2.00000
40 -9.6852 2.00000
41 -9.6820 2.00000
42 -9.6067 2.00000
43 -9.5435 2.00000
44 -9.5259 2.00000
45 -9.3858 2.00000
46 -9.3673 2.00000
47 -9.3619 2.00000
48 -9.2709 2.00000
49 -9.2565 2.00000
50 -8.6482 2.00000
51 -8.6306 2.00000
52 -8.6141 2.00000
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63 -7.3691 2.00000
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66 -6.9784 2.00000
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70 -6.6713 2.00000
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72 -6.4518 2.00000
73 -6.4083 2.00000
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77 -5.9834 2.00000
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80 -5.8133 2.00000
81 -5.7809 2.00000
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84 -5.5654 2.00000
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100 -4.8856 2.00000
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143 -2.8790 2.00000
144 -2.8537 2.00000
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148 -2.3072 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.5166 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, 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 30153.85836-35834.31186 29649.44641 100.04234 24.49154 10.58548
Hartree 34554.04172-29473.69565 33581.08455 35.08471 33.68196 29.21909
E(xc) -1328.26878 -1329.72068 -1327.49459 0.28956 -0.11568 -0.22041
Local -68969.99214 61043.85020-67450.84670 -132.59048 -61.06355 -50.56152
n-local 891.87558 906.06517 909.11783 -0.32774 0.03659 2.84866
augment -22.24347 -20.60720 -24.49779 -0.41101 -0.01545 1.26155
Kinetic 4572.42837 4545.15648 4499.77708 -4.64525 4.97130 6.31481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7437083 -18.7068879 -18.8565562 -2.5578788 1.9867116 -0.5523508
in kB -2.8517967 -14.2501065 -14.3641173 -1.9484825 1.5133918 -0.4207572
external PRESSURE = -10.4886735 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.906E+00 0.464E+01 0.214E-04 0.280E-03 -.139E-05
-.275E+02 -.121E+03 0.227E+02 0.324E+02 0.127E+03 -.230E+02 -.497E+01 -.618E+01 0.144E+00 -.431E-04 -.585E-03 -.278E-04
0.377E+02 -.843E+02 0.290E+02 -.429E+02 0.853E+02 -.332E+02 0.517E+01 -.982E+00 0.428E+01 -.843E-04 -.455E-03 -.141E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.528E+01 0.826E+00 -.470E+01 0.316E-04 0.278E-03 0.798E-06
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.879E+00 0.470E+01 0.349E-04 0.165E-03 -.284E-04
0.327E+02 -.843E+02 -.321E+02 -.375E+02 0.853E+02 0.365E+02 0.483E+01 -.915E+00 -.439E+01 0.100E-03 -.452E-03 -.120E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.859E+00 -.470E+01 0.503E-04 0.163E-03 0.512E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.851E+00 0.466E+01 0.328E-04 0.280E-03 -.146E-04
-.122E+01 -.499E+02 0.111E+02 0.181E+01 0.393E+02 -.130E+02 -.504E+00 0.856E+01 0.152E+01 -.837E-04 0.817E-03 0.650E-04
0.299E+02 -.575E+03 -.713E+02 -.354E+02 0.590E+03 0.712E+02 0.503E+01 -.154E+02 0.357E+00 -.101E-02 -.196E-03 0.524E-03
-.213E+03 -.813E+03 -.673E+02 0.259E+03 0.829E+03 0.600E+02 -.452E+02 -.155E+02 0.720E+01 0.286E-02 -.197E-02 0.144E-02
0.117E+03 -.835E+03 0.352E+03 -.128E+03 0.854E+03 -.390E+03 0.107E+02 -.197E+02 0.385E+02 -.212E-02 -.171E-02 -.215E-02
0.515E+02 -.803E+03 -.332E+03 -.647E+02 0.819E+03 0.375E+03 0.132E+02 -.158E+02 -.436E+02 0.102E-02 -.227E-02 0.317E-02
0.197E+03 -.761E+03 -.265E+02 -.226E+03 0.772E+03 0.361E+02 0.286E+02 -.114E+02 -.928E+01 -.301E-02 -.270E-02 -.731E-03
0.217E+02 -.850E+03 -.412E+02 -.249E+02 0.903E+03 0.502E+02 0.311E+01 -.501E+02 -.863E+01 -.302E-03 0.321E-02 0.402E-03
-.242E+03 -.743E+03 0.255E+03 0.266E+03 0.754E+03 -.266E+03 -.239E+02 -.117E+02 0.116E+02 0.183E-02 -.241E-02 -.538E-02
-----------------------------------------------------------------------------------------------
-.955E+02 0.677E+02 0.448E+02 -.284E-12 0.273E-11 0.000E+00 0.956E+02 -.676E+02 -.448E+02 -.678E-03 -.396E-01 -.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50876 7.79798 0.67712 0.003421 0.001256 0.000286
6.51367 9.75937 4.81484 0.003877 -0.010261 0.013716
0.76082 7.79068 2.08492 0.004070 -0.000025 0.006530
0.76287 9.71451 3.44239 -0.004966 0.007876 -0.013974
6.58913 13.74283 4.75058 0.031189 0.181577 0.131939
0.78897 13.61562 3.30934 -0.013404 0.062809 -0.058431
6.49126 11.62795 0.72160 -0.009461 0.005576 0.005455
6.48099 5.82458 4.79210 0.002060 0.000482 0.004672
0.76071 11.61530 2.08056 0.001893 0.008423 0.007448
0.73172 5.80481 3.39989 -0.000349 -0.000809 -0.006735
2.62759 16.63489 5.65035 0.551579 1.201829 -0.759493
6.51355 7.80661 6.12375 0.001471 -0.005542 -0.002315
6.50872 9.74122 10.17547 0.000037 0.007216 0.014679
0.76333 7.83805 7.52789 0.001991 0.001798 0.004027
0.77086 9.82892 8.81157 -0.000774 -0.014075 -0.009014
6.53225 13.61343 10.29905 -0.067003 0.005738 0.056643
0.79220 13.71174 8.90883 -0.006925 0.486768 -0.089190
6.52384 11.76190 6.07299 -0.009857 0.000204 -0.011500
6.48088 5.80524 10.21403 0.001452 -0.000482 0.006370
0.77435 11.81059 7.48379 -0.011470 -0.112534 -0.058790
0.73486 5.83513 8.83216 0.002573 0.004224 -0.005785
2.67771 7.79883 0.67877 0.002447 -0.000591 -0.000824
2.68321 9.74225 4.80572 -0.006795 0.001508 -0.001252
4.59383 7.80400 2.08486 0.001166 0.003102 0.005836
4.60172 9.73020 3.44437 0.004281 0.002704 0.001347
2.68096 13.65933 4.70601 0.013561 0.482811 0.207318
4.64743 13.73339 3.39774 0.044197 -0.047932 -0.166411
2.71176 11.62170 0.74543 0.008851 0.019016 0.003908
2.64639 5.81515 4.79071 0.002344 0.001038 0.003152
4.61221 11.68816 2.16604 0.010469 -0.052617 -0.024348
4.56421 5.81685 3.40240 0.002887 0.001516 -0.003106
2.67363 7.79538 6.12148 0.001478 0.005535 -0.003221
2.69214 9.74468 10.18200 -0.000456 0.007416 0.020005
4.59275 7.81699 7.51475 0.001605 0.001473 0.005357
4.59963 9.79546 8.79992 -0.001611 -0.000742 0.001972
2.70866 13.60224 10.32716 0.026524 0.035231 0.038934
4.60303 13.70699 8.88285 0.012622 0.085411 -0.010295
2.69219 11.72845 6.07877 0.011092 0.027640 0.026901
2.65060 5.80608 10.21582 0.001137 -0.003082 0.007432
4.60800 11.77476 7.48465 0.009517 0.008115 0.011101
4.56498 5.82438 8.82930 0.002382 0.000504 -0.007103
4.57428 16.75598 8.05263 -0.232849 0.050341 -0.041545
2.51481 14.96150 5.72820 0.733572 0.091745 -0.670035
0.86658 14.93417 2.26328 0.004582 -0.084500 0.052702
2.56441 4.50927 5.85637 0.001927 -0.000619 -0.001805
0.64666 4.49418 2.34036 -0.000361 -0.005259 -0.000615
2.78467 14.93199 0.50601 -0.005048 -0.068830 -0.055573
0.84774 15.26090 8.43987 -0.066974 0.647343 -0.592680
2.56465 4.50144 0.44493 -0.000705 -0.004305 -0.001012
0.65034 4.55455 7.73738 -0.002896 -0.003208 -0.002133
6.66662 14.98878 5.83298 -0.014820 -0.154965 -0.097698
4.73132 14.97112 2.25896 -0.080767 -0.028251 0.199000
6.39413 4.52207 5.86142 0.001026 -0.005115 -0.002849
4.48159 4.50850 2.33976 0.001658 -0.003275 0.001033
6.60566 14.94747 0.47376 0.027947 -0.061986 -0.084285
4.55744 15.11850 8.04618 0.052868 -0.430709 0.122357
6.39633 4.50088 0.44326 -0.000221 -0.003896 0.000548
4.47959 4.53763 7.74170 -0.000371 -0.004931 -0.000299
0.09942 15.05056 1.61588 0.005132 -0.011576 0.023377
7.15406 4.43925 6.51381 0.001379 0.003078 -0.000394
1.40514 4.40459 1.68866 0.002121 0.001217 0.000002
2.01596 15.04583 1.15968 0.005103 -0.005530 -0.011026
0.73387 15.90114 7.65896 0.230658 -0.924672 0.718730
7.15467 4.40951 1.09518 0.002207 -0.000150 -0.001008
1.41262 4.45800 7.08923 0.002456 0.000857 0.000204
7.29983 15.74161 5.78967 -0.084376 -0.060646 -0.161011
3.94621 15.08036 1.62906 0.013802 -0.024206 0.042562
3.32289 4.42491 6.50986 0.003043 0.002686 -0.001999
5.24008 4.41687 1.68818 0.000891 0.001739 -0.000254
5.84869 15.04840 1.14366 -0.018874 0.004497 0.006696
3.32343 4.41262 1.09651 0.000533 0.002568 0.000702
5.24069 4.44890 7.09098 0.002106 -0.001006 0.000125
3.39363 19.03959 7.01218 0.083080 -2.007288 -0.303817
3.47556 17.42435 6.94413 -0.408461 -0.409845 0.271632
6.07072 17.21737 7.81893 0.283245 0.128860 -0.090368
2.16507 17.27536 4.22264 -0.517727 -0.524037 0.256625
4.15502 17.23218 9.51010 -0.026679 0.049686 0.282239
1.08039 16.81207 6.29870 -0.532591 0.122148 0.342747
3.33936 19.95221 7.17010 -0.140878 2.492249 0.379680
4.27959 17.12532 5.05964 0.046161 -1.180313 0.066201
-----------------------------------------------------------------------------------
total drift: 0.071957 0.022446 0.071089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2693919220 eV
energy without entropy= -445.2090347511 energy(sigma->0) = -445.24927287
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.920 0.166 1.789
6 0.710 0.928 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.598 0.888 0.451 1.938
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.703
15 0.723 0.917 0.059 1.700
16 0.716 0.910 0.152 1.777
17 0.706 0.907 0.183 1.797
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.063 1.719
26 0.705 0.917 0.163 1.785
27 0.710 0.911 0.149 1.770
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.927 0.057 1.712
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.911 0.152 1.778
37 0.706 0.901 0.168 1.775
38 0.726 0.923 0.056 1.705
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.632 0.969 0.501 2.101
43 1.244 2.941 0.006 4.191
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.234 2.954 0.007 4.194
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.944 0.009 4.196
52 1.246 2.937 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.237 2.971 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 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 0.135 0.006 0.000 0.141
63 0.130 0.005 0.000 0.135
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.147 0.009 0.001 0.157
74 1.025 2.043 0.007 3.075
75 1.474 3.754 0.006 5.234
76 1.474 3.746 0.005 5.225
77 1.475 3.750 0.006 5.231
78 1.470 3.757 0.004 5.231
79 1.470 3.770 0.008 5.248
80 1.487 3.669 0.003 5.159
--------------------------------------------------
tot 61.81 110.32 5.01 177.14
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 817.617
User time (sec): 815.785
System time (sec): 1.832
Elapsed time (sec): 817.685
Maximum memory used (kb): 1578964.
Average memory used (kb): N/A
Minor page faults: 169325
Major page faults: 0
Voluntary context switches: 8669