iterations/neb0_image03_iter34_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 15:50:32
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- 25 2.35 12 2.35 4 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 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.066- 13 2.34 30 2.36 16 2.36 9 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 0.331 0.658 0.529- 76 1.59 78 1.63 43 1.63 74 1.67
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 35 2.36 1 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 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.66 16 2.36 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 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 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.435- 43 1.63 27 2.36 6 2.36 38 2.39
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 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 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.597 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.38
38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.598 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.358 0.594 0.520- 11 1.63 26 1.63
44 0.112 0.590 0.211- 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 0.129 0.599 0.754- 63 0.98 17 1.66
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 0.853 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 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 42 1.64 37 1.64
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 0.594 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 0.035 0.623 0.731- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.622 0.522- 51 0.98
67 0.513 0.594 0.151- 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 0.448 0.726 0.645- 74 1.09
74 0.453 0.683 0.642- 73 1.09 11 1.67 42 1.68
75 0.800 0.675 0.721- 42 1.61
76 0.363 0.679 0.392- 11 1.59
77 0.558 0.680 0.879- 42 1.60
78 0.125 0.668 0.553- 11 1.63
79 0.445 0.785 0.650-
80 0.573 0.765 0.520-
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)
0.848348630 0.307134980 0.063016430
0.848715880 0.385139230 0.444553720
0.098306120 0.307016140 0.192874890
0.098490530 0.383133530 0.317911580
0.855737320 0.541355030 0.436506170
0.103937430 0.537505050 0.307779860
0.848811290 0.458353360 0.065520630
0.844944270 0.229323630 0.442121300
0.099533460 0.458332810 0.192841180
0.094809410 0.228578220 0.313976980
0.331124820 0.657631490 0.528561190
0.848787440 0.307682780 0.564598790
0.849083230 0.383623050 0.938969540
0.098685820 0.308107190 0.693764790
0.099458150 0.386218290 0.812634660
0.848814470 0.537271140 0.948883870
0.099361600 0.541635010 0.823288130
0.850101300 0.464034200 0.561907270
0.845002240 0.228523940 0.942640880
0.099069530 0.465150050 0.693034170
0.095033840 0.229400080 0.814908300
0.348377500 0.307111140 0.063061300
0.349040060 0.384975990 0.444097840
0.598393550 0.307143410 0.192823810
0.599231070 0.383167470 0.317941850
0.354654390 0.540672270 0.434819550
0.605614830 0.538581870 0.309126960
0.350675310 0.458306020 0.066573540
0.344928360 0.229078880 0.441964830
0.600540230 0.458914450 0.194760370
0.594978070 0.228710510 0.313963250
0.348446150 0.307470230 0.564486100
0.349568120 0.383726590 0.939479170
0.598574650 0.307890500 0.693415380
0.599248470 0.385888280 0.812283320
0.348425260 0.536798510 0.950548100
0.596970830 0.540119310 0.822914300
0.349596800 0.463910120 0.562574620
0.344949150 0.228502150 0.942752950
0.600082460 0.464408720 0.692475750
0.594925520 0.229260840 0.814897600
0.598454290 0.659454350 0.742980920
0.358487050 0.593887530 0.519628310
0.111818340 0.589584460 0.211447460
0.333909810 0.177825660 0.541179110
0.083635640 0.176912900 0.215915480
0.362498720 0.588737240 0.046611780
0.128662260 0.599116010 0.753650860
0.333743490 0.176958800 0.041131620
0.083938270 0.178602790 0.714464780
0.853076330 0.594238120 0.526052060
0.614306830 0.589858270 0.211064630
0.833777330 0.178121160 0.541482020
0.583936830 0.177064910 0.215852730
0.861994730 0.589418580 0.044597080
0.594390970 0.594852540 0.742677430
0.833892740 0.177000090 0.041066500
0.583800380 0.178373100 0.714673020
0.011988670 0.593527300 0.151093420
0.933088810 0.174759920 0.601596120
0.182725350 0.173347980 0.155848440
0.262253300 0.593599830 0.106145920
0.034650110 0.623473020 0.731248650
0.932904360 0.173453210 0.101225720
0.183427460 0.175031450 0.654574390
0.944048820 0.621536230 0.522076400
0.513390120 0.593902090 0.151489150
0.433116520 0.174433400 0.601340420
0.682942720 0.173492650 0.155712450
0.762288390 0.593952810 0.104971850
0.432831640 0.173434260 0.101218210
0.683225640 0.174932350 0.654667870
0.447779540 0.726451840 0.645320250
0.452990480 0.683411090 0.641736160
0.800469950 0.674810870 0.721277930
0.362673670 0.678860870 0.392123780
0.558082870 0.680482930 0.879172670
0.124836430 0.668381630 0.552604900
0.445239110 0.784584980 0.649531660
0.573387160 0.764780640 0.519544310
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)
0.84834863 0.30713498 0.06301643
0.84871588 0.38513923 0.44455372
0.09830612 0.30701614 0.19287489
0.09849053 0.38313353 0.31791158
0.85573732 0.54135503 0.43650617
0.10393743 0.53750505 0.30777986
0.84881129 0.45835336 0.06552063
0.84494427 0.22932363 0.44212130
0.09953346 0.45833281 0.19284118
0.09480941 0.22857822 0.31397698
0.33112482 0.65763149 0.52856119
0.84878744 0.30768278 0.56459879
0.84908323 0.38362305 0.93896954
0.09868582 0.30810719 0.69376479
0.09945815 0.38621829 0.81263466
0.84881447 0.53727114 0.94888387
0.09936160 0.54163501 0.82328813
0.85010130 0.46403420 0.56190727
0.84500224 0.22852394 0.94264088
0.09906953 0.46515005 0.69303417
0.09503384 0.22940008 0.81490830
0.34837750 0.30711114 0.06306130
0.34904006 0.38497599 0.44409784
0.59839355 0.30714341 0.19282381
0.59923107 0.38316747 0.31794185
0.35465439 0.54067227 0.43481955
0.60561483 0.53858187 0.30912696
0.35067531 0.45830602 0.06657354
0.34492836 0.22907888 0.44196483
0.60054023 0.45891445 0.19476037
0.59497807 0.22871051 0.31396325
0.34844615 0.30747023 0.56448610
0.34956812 0.38372659 0.93947917
0.59857465 0.30789050 0.69341538
0.59924847 0.38588828 0.81228332
0.34842526 0.53679851 0.95054810
0.59697083 0.54011931 0.82291430
0.34959680 0.46391012 0.56257462
0.34494915 0.22850215 0.94275295
0.60008246 0.46440872 0.69247575
0.59492552 0.22926084 0.81489760
0.59845429 0.65945435 0.74298092
0.35848705 0.59388753 0.51962831
0.11181834 0.58958446 0.21144746
0.33390981 0.17782566 0.54117911
0.08363564 0.17691290 0.21591548
0.36249872 0.58873724 0.04661178
0.12866226 0.59911601 0.75365086
0.33374349 0.17695880 0.04113162
0.08393827 0.17860279 0.71446478
0.85307633 0.59423812 0.52605206
0.61430683 0.58985827 0.21106463
0.83377733 0.17812116 0.54148202
0.58393683 0.17706491 0.21585273
0.86199473 0.58941858 0.04459708
0.59439097 0.59485254 0.74267743
0.83389274 0.17700009 0.04106650
0.58380038 0.17837310 0.71467302
0.01198867 0.59352730 0.15109342
0.93308881 0.17475992 0.60159612
0.18272535 0.17334798 0.15584844
0.26225330 0.59359983 0.10614592
0.03465011 0.62347302 0.73124865
0.93290436 0.17345321 0.10122572
0.18342746 0.17503145 0.65457439
0.94404882 0.62153623 0.52207640
0.51339012 0.59390209 0.15148915
0.43311652 0.17443340 0.60134042
0.68294272 0.17349265 0.15571245
0.76228839 0.59395281 0.10497185
0.43283164 0.17343426 0.10121821
0.68322564 0.17493235 0.65466787
0.44777954 0.72645184 0.64532025
0.45299048 0.68341109 0.64173616
0.80046995 0.67481087 0.72127793
0.36267367 0.67886087 0.39212378
0.55808287 0.68048293 0.87917267
0.12483643 0.66838163 0.55260490
0.44523911 0.78458498 0.64953166
0.57338716 0.76478064 0.51954431
position of ions in cartesian coordinates (Angst):
6.50098039 7.77856193 0.68292544
6.50379466 9.75411317 4.81774425
0.75332963 7.77555216 2.09023533
0.75474278 9.70331641 3.44529045
6.55760066 13.71046576 4.73053086
0.79648292 13.61296040 3.33549037
6.50452580 11.60834887 0.71006410
6.47489244 5.80789612 4.79138348
0.76273486 11.60782841 2.08987001
0.72653399 5.78901772 3.40265017
2.53744261 16.65530664 5.72815504
6.50434303 7.79243562 6.11870388
6.50660970 9.71571409 10.17585704
0.75623931 7.80318432 7.51850941
0.76215775 9.78144166 8.80673310
6.50455017 13.60703635 10.28330121
0.76141788 13.71755659 8.92218752
6.51441127 11.75222296 6.08953518
6.47533667 5.78764301 10.21564430
0.75917972 11.78048320 7.51059149
0.72825382 5.80983231 8.83137312
2.66965162 7.77795815 0.68341170
2.67472888 9.74997892 4.81280376
4.58554961 7.77877543 2.08968176
4.59196761 9.70417598 3.44561849
2.71775206 13.69317404 4.71225252
4.64088700 13.64023216 3.35008924
2.68725997 11.60714992 0.72147476
2.64322052 5.80169753 4.78968777
4.60199984 11.62255914 2.11066877
4.55937645 5.79236812 3.40250137
2.67017769 7.78705254 6.11748263
2.67877546 9.71833636 10.18138003
4.58693740 7.79769638 7.51472276
4.59210095 9.77308376 8.80292553
2.67001761 13.59506642 10.30133690
4.57464717 13.67916967 8.91813623
2.67899524 11.74908048 6.09676743
2.64337983 5.78709115 10.21685883
4.59849190 11.76170812 7.50453975
4.55897375 5.80630589 8.83125716
4.58601507 16.70147276 8.05187741
2.74712211 15.04091436 5.63134710
0.85687512 14.93193395 2.29151110
2.55878427 4.50364823 5.86489872
0.64090827 4.48053149 2.33993219
2.77786394 14.91047709 0.50514398
0.98595176 15.17333189 8.16751032
2.55750974 4.48169396 0.44575406
0.64322736 4.52332998 7.74284058
6.53720922 15.04979347 5.70096295
4.70749467 14.93886852 2.28736227
6.38931906 4.51113212 5.86818144
4.47476632 4.48438132 2.33925216
6.60555182 14.92773284 0.48331015
4.55487744 15.06535440 8.04858841
6.39020346 4.48273968 0.44504834
4.47372069 4.51751281 7.74509733
0.09187038 15.03179111 1.63743868
7.15035286 4.42600469 6.51965357
1.40024263 4.39024561 1.68897006
2.00967326 15.03362801 1.15033093
0.26552726 15.79020240 7.92473174
7.14893940 4.39291069 1.09700945
1.40562297 4.43288151 7.09379285
7.23434051 15.74115087 5.65787769
3.93415983 15.04128311 1.64172731
3.31901520 4.41773518 6.51688248
5.23345836 4.39390955 1.68749631
5.84149216 15.04256766 1.13760723
3.31683214 4.39243076 1.09692806
5.23562640 4.43037168 7.09480592
3.43137939 18.39826459 6.99350333
3.47131135 17.30820595 6.95466162
6.13408127 17.09039506 7.81667646
2.77920460 17.19296617 4.24954736
4.27664484 17.23404678 9.52782281
0.95663405 16.92756684 5.98872298
3.41191182 19.87055612 7.03914348
4.39392315 19.36898744 5.63043677
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2350
Maximum index for augmentation-charges 4216 (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) : 0.2098865E+04 (-0.1159967E+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 = 22478.24471879
-Hartree energ DENC = -36660.85180708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78382585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01246546
eigenvalues EBANDS = -528.41123201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.86532389 eV
energy without entropy = 2098.85285843 energy(sigma->0) = 2098.86116874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237466E+04 (-0.2148083E+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 = 22478.24471879
-Hartree energ DENC = -36660.85180708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78382585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00755369
eigenvalues EBANDS = -2765.87183112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.60018699 eV
energy without entropy = -138.60774068 energy(sigma->0) = -138.60270489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3252782E+03 (-0.3197970E+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 = 22478.24471879
-Hartree energ DENC = -36660.85180708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78382585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03170873
eigenvalues EBANDS = -3091.11076403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.87838232 eV
energy without entropy = -463.84667359 energy(sigma->0) = -463.86781274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1314878E+02 (-0.1309794E+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 = 22478.24471879
-Hartree energ DENC = -36660.85180708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78382585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03026149
eigenvalues EBANDS = -3104.26099548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.02716653 eV
energy without entropy = -476.99690504 energy(sigma->0) = -477.01707937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4712346E+00 (-0.4709974E+00)
number of electron 325.9999981 magnetization
augmentation part 12.3210722 magnetization
Broyden mixing:
rms(total) = 0.43256E+01 rms(broyden)= 0.43226E+01
rms(prec ) = 0.45265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -36660.85180708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78382585
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03039182
eigenvalues EBANDS = -3104.73209972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.49840109 eV
energy without entropy = -477.46800928 energy(sigma->0) = -477.48827049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2505550E+02 (-0.1467926E+02)
number of electron 325.9999954 magnetization
augmentation part 7.9028437 magnetization
Broyden mixing:
rms(total) = 0.41970E+01 rms(broyden)= 0.41949E+01
rms(prec ) = 0.46042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
0.5255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37051.27660685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85052705
PAW double counting = 19963.99480180 -19295.48251020
entropy T*S EENTRO = 0.01947565
eigenvalues EBANDS = -2709.67518296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.44290252 eV
energy without entropy = -452.46237817 energy(sigma->0) = -452.44939441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1594772E+01 (-0.1291152E+02)
number of electron 325.9999998 magnetization
augmentation part 9.6027137 magnetization
Broyden mixing:
rms(total) = 0.21923E+01 rms(broyden)= 0.21891E+01
rms(prec ) = 0.23280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
1.1592 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37085.53434433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43944952
PAW double counting = 23473.50822271 -22803.11275542
entropy T*S EENTRO = -0.02264057
eigenvalues EBANDS = -2677.44219923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.03767431 eV
energy without entropy = -454.01503374 energy(sigma->0) = -454.03012746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6459671E+01 (-0.9795963E+00)
number of electron 325.9999997 magnetization
augmentation part 9.6426514 magnetization
Broyden mixing:
rms(total) = 0.13604E+01 rms(broyden)= 0.13603E+01
rms(prec ) = 0.14942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
0.3960 0.9536 1.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37134.79680962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25668107
PAW double counting = 29034.73092346 -28365.27952709
entropy T*S EENTRO = -0.01312301
eigenvalues EBANDS = -2625.60274095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.57800313 eV
energy without entropy = -447.56488012 energy(sigma->0) = -447.57362880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.8199570E+00 (-0.1499150E+01)
number of electron 325.9999959 magnetization
augmentation part 8.8283092 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11810E+01
rms(prec ) = 0.12477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
1.9726 0.9669 0.3871 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37161.70191559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54014951
PAW double counting = 34828.69075797 -34160.38103677
entropy T*S EENTRO = 0.01991178
eigenvalues EBANDS = -2603.05250606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.75804617 eV
energy without entropy = -446.77795794 energy(sigma->0) = -446.76468342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7720046E+00 (-0.4445489E+00)
number of electron 325.9999958 magnetization
augmentation part 8.8358730 magnetization
Broyden mixing:
rms(total) = 0.10681E+01 rms(broyden)= 0.10673E+01
rms(prec ) = 0.11184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8318
1.9218 0.9659 0.3946 0.4383 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37163.31174275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55825801
PAW double counting = 34922.55559480 -34253.99657721
entropy T*S EENTRO = 0.03865747
eigenvalues EBANDS = -2600.95682491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98604159 eV
energy without entropy = -446.02469906 energy(sigma->0) = -445.99892741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4821778E+00 (-0.3287628E-01)
number of electron 325.9999961 magnetization
augmentation part 8.8557401 magnetization
Broyden mixing:
rms(total) = 0.96150E+00 rms(broyden)= 0.96120E+00
rms(prec ) = 0.10158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
1.7010 1.0417 1.0417 0.9355 0.3924 0.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37161.61422477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41423768
PAW double counting = 34615.43500210 -33946.63834645
entropy T*S EENTRO = 0.02168041
eigenvalues EBANDS = -2602.24880578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50386381 eV
energy without entropy = -445.52554422 energy(sigma->0) = -445.51109061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1432181E+01 (-0.1974989E+00)
number of electron 325.9999976 magnetization
augmentation part 9.2198589 magnetization
Broyden mixing:
rms(total) = 0.32272E+00 rms(broyden)= 0.31670E+00
rms(prec ) = 0.33796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0034
2.2888 1.1020 1.1020 0.8656 0.8656 0.4001 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37160.86642120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.65255820
PAW double counting = 33567.92570067 -32898.46778481
entropy T*S EENTRO = -0.06192728
eigenvalues EBANDS = -2601.38040117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07168259 eV
energy without entropy = -444.00975531 energy(sigma->0) = -444.05104017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2513052E+00 (-0.1925253E+00)
number of electron 325.9999991 magnetization
augmentation part 9.5638208 magnetization
Broyden mixing:
rms(total) = 0.96928E+00 rms(broyden)= 0.96503E+00
rms(prec ) = 0.10554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
2.2883 1.0653 1.0653 0.8568 0.8568 0.3939 0.3939 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37168.66932484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73320711
PAW double counting = 34329.97086939 -33660.39082390
entropy T*S EENTRO = -0.03662665
eigenvalues EBANDS = -2595.05688187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32298775 eV
energy without entropy = -444.28636110 energy(sigma->0) = -444.31077887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3120835E+00 (-0.1867603E+00)
number of electron 325.9999969 magnetization
augmentation part 9.1374514 magnetization
Broyden mixing:
rms(total) = 0.19844E+00 rms(broyden)= 0.18116E+00
rms(prec ) = 0.18831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8016
2.2954 1.0219 1.0219 0.8411 0.8411 0.3902 0.3902 0.2462 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37167.77364601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92500616
PAW double counting = 34474.36821764 -33804.85495317
entropy T*S EENTRO = -0.02935949
eigenvalues EBANDS = -2595.77276237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01090424 eV
energy without entropy = -443.98154474 energy(sigma->0) = -444.00111774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9184729E-01 (-0.4930142E-02)
number of electron 325.9999968 magnetization
augmentation part 9.1130803 magnetization
Broyden mixing:
rms(total) = 0.14245E+00 rms(broyden)= 0.14109E+00
rms(prec ) = 0.15077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
2.2215 1.2147 1.2147 0.8529 0.8529 0.8654 0.8654 0.3999 0.3999 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37168.45622413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90770668
PAW double counting = 34538.84994611 -33869.35461987
entropy T*S EENTRO = -0.02343246
eigenvalues EBANDS = -2595.15272085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10275152 eV
energy without entropy = -444.07931906 energy(sigma->0) = -444.09494070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3562157E-02 (-0.1859333E-02)
number of electron 325.9999970 magnetization
augmentation part 9.1431630 magnetization
Broyden mixing:
rms(total) = 0.81994E-01 rms(broyden)= 0.81900E-01
rms(prec ) = 0.85215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0084
2.3882 1.7321 1.7321 0.8810 0.8810 0.8465 0.8465 0.8329 0.4006 0.4006
0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37171.27620300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99771126
PAW double counting = 34593.67072158 -33924.13226429
entropy T*S EENTRO = -0.03336595
eigenvalues EBANDS = -2592.45238197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09918937 eV
energy without entropy = -444.06582342 energy(sigma->0) = -444.08806739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7663541E-02 (-0.1327431E-02)
number of electron 325.9999971 magnetization
augmentation part 9.1628739 magnetization
Broyden mixing:
rms(total) = 0.39064E-01 rms(broyden)= 0.38735E-01
rms(prec ) = 0.40599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
2.6215 1.8417 1.8417 0.8427 0.8427 0.8936 0.8936 0.8870 0.8870 0.4005
0.4005 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37175.84985764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18649754
PAW double counting = 34743.63646091 -34074.07726820
entropy T*S EENTRO = -0.03993908
eigenvalues EBANDS = -2588.08933943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10685291 eV
energy without entropy = -444.06691383 energy(sigma->0) = -444.09353988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6643471E-02 (-0.6627409E-03)
number of electron 325.9999969 magnetization
augmentation part 9.1196244 magnetization
Broyden mixing:
rms(total) = 0.85683E-01 rms(broyden)= 0.85245E-01
rms(prec ) = 0.94955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
2.6307 1.9240 1.9240 0.8456 0.8456 1.0482 1.0482 0.7947 0.7947 0.7484
0.4006 0.4006 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37177.70748400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29144708
PAW double counting = 34844.16050840 -34174.62302912
entropy T*S EENTRO = -0.02434728
eigenvalues EBANDS = -2586.33718446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11349638 eV
energy without entropy = -444.08914910 energy(sigma->0) = -444.10538062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4350859E-02 (-0.2295735E-03)
number of electron 325.9999969 magnetization
augmentation part 9.1309141 magnetization
Broyden mixing:
rms(total) = 0.59299E-01 rms(broyden)= 0.59288E-01
rms(prec ) = 0.66213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.6702 2.2599 2.2599 0.8531 0.8531 1.0500 1.0500 0.9208 0.9208 0.7126
0.7126 0.4005 0.4005 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37178.51173320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31128780
PAW double counting = 34861.11936881 -34191.58314217
entropy T*S EENTRO = -0.02831288
eigenvalues EBANDS = -2585.54320688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10914552 eV
energy without entropy = -444.08083264 energy(sigma->0) = -444.09970789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2531952E-02 (-0.1072328E-03)
number of electron 325.9999969 magnetization
augmentation part 9.1296892 magnetization
Broyden mixing:
rms(total) = 0.62591E-01 rms(broyden)= 0.62585E-01
rms(prec ) = 0.69336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.9602 2.2925 1.8755 1.8755 0.8387 0.8387 1.0009 1.0009 0.7525 0.7525
0.8766 0.7717 0.4006 0.4006 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37179.71600101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34587119
PAW double counting = 34895.49324118 -34225.96455380
entropy T*S EENTRO = -0.02834472
eigenvalues EBANDS = -2584.36848331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11167747 eV
energy without entropy = -444.08333275 energy(sigma->0) = -444.10222923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7382600E-03 (-0.4836452E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1457415 magnetization
Broyden mixing:
rms(total) = 0.26690E-01 rms(broyden)= 0.26396E-01
rms(prec ) = 0.28954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
3.0470 2.4525 1.7271 1.7271 0.8466 0.8466 1.0376 1.0376 0.8722 0.8722
0.8168 0.8168 0.4005 0.4005 0.5671 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37180.71371264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35200870
PAW double counting = 34895.77559489 -34226.24546167
entropy T*S EENTRO = -0.03451794
eigenvalues EBANDS = -2583.37292007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11241573 eV
energy without entropy = -444.07789780 energy(sigma->0) = -444.10090975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2509325E-02 (-0.3796853E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1527428 magnetization
Broyden mixing:
rms(total) = 0.13889E-01 rms(broyden)= 0.13730E-01
rms(prec ) = 0.14931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
3.6014 2.4368 2.0752 1.0597 1.0597 0.8451 0.8451 1.2793 1.0598 1.0598
1.0727 0.8023 0.7179 0.7179 0.4006 0.4006 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37181.02677060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34622438
PAW double counting = 34892.18061985 -34222.64940414
entropy T*S EENTRO = -0.03657650
eigenvalues EBANDS = -2583.05561105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11492506 eV
energy without entropy = -444.07834856 energy(sigma->0) = -444.10273289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1999223E-02 (-0.2907077E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1640740 magnetization
Broyden mixing:
rms(total) = 0.14886E-01 rms(broyden)= 0.14547E-01
rms(prec ) = 0.16432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
4.2407 2.5141 2.2673 1.5823 1.5823 1.2090 0.8457 0.8457 1.0235 1.0235
0.4006 0.4006 0.8550 0.8550 0.7663 0.7663 0.7096 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37181.96769119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35710273
PAW double counting = 34900.09948035 -34230.56951257
entropy T*S EENTRO = -0.04091859
eigenvalues EBANDS = -2582.12197801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11692428 eV
energy without entropy = -444.07600570 energy(sigma->0) = -444.10328475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6898506E-03 (-0.2428615E-04)
number of electron 325.9999971 magnetization
augmentation part 9.1693023 magnetization
Broyden mixing:
rms(total) = 0.25842E-01 rms(broyden)= 0.25781E-01
rms(prec ) = 0.28841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
4.3156 2.6700 2.2342 1.7739 1.7739 1.3134 0.9561 0.9561 0.8470 0.8470
0.8695 0.8695 0.4006 0.4006 0.8769 0.6984 0.6984 0.6929 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37182.27245136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35278676
PAW double counting = 34894.30674565 -34224.77186771
entropy T*S EENTRO = -0.04275340
eigenvalues EBANDS = -2581.81666707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11761413 eV
energy without entropy = -444.07486073 energy(sigma->0) = -444.10336300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3377050E-03 (-0.6910833E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1679318 magnetization
Broyden mixing:
rms(total) = 0.22238E-01 rms(broyden)= 0.22238E-01
rms(prec ) = 0.24808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
4.4484 2.7263 2.1686 2.1686 1.4641 1.0304 1.0304 0.8445 0.8445 1.1015
1.1015 0.8779 0.8779 0.8365 0.8365 0.4006 0.4006 0.6636 0.6636 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37182.24641880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34605680
PAW double counting = 34886.32498572 -34216.78740212
entropy T*S EENTRO = -0.04214187
eigenvalues EBANDS = -2581.83894915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11727643 eV
energy without entropy = -444.07513456 energy(sigma->0) = -444.10322914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5973219E-04 (-0.1651481E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1660019 magnetization
Broyden mixing:
rms(total) = 0.18050E-01 rms(broyden)= 0.18043E-01
rms(prec ) = 0.20073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
5.1711 2.8895 2.3205 2.3205 1.4794 1.4794 1.1650 1.1650 0.8440 0.8440
0.9383 0.9383 0.9388 0.9388 0.4006 0.4006 0.7283 0.7283 0.7643 0.7643
0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37182.23534516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34430172
PAW double counting = 34882.51323342 -34212.97492010
entropy T*S EENTRO = -0.04140302
eigenvalues EBANDS = -2581.84979602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11733616 eV
energy without entropy = -444.07593314 energy(sigma->0) = -444.10353515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1880003E-03 (-0.2992689E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1598148 magnetization
Broyden mixing:
rms(total) = 0.49484E-02 rms(broyden)= 0.46986E-02
rms(prec ) = 0.51746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
5.1535 2.9311 1.9958 1.9958 1.7185 1.7185 1.1967 1.1967 0.9844 0.9844
0.8457 0.8457 0.9460 0.9460 0.8721 0.7887 0.7887 0.4006 0.4006 0.6598
0.6598 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37182.24586998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34511509
PAW double counting = 34883.02738452 -34213.48944944
entropy T*S EENTRO = -0.03914105
eigenvalues EBANDS = -2581.84215630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11752416 eV
energy without entropy = -444.07838311 energy(sigma->0) = -444.10447714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.3068930E-03 (-0.2134554E-05)
number of electron 325.9999971 magnetization
augmentation part 9.1597550 magnetization
Broyden mixing:
rms(total) = 0.45643E-02 rms(broyden)= 0.45554E-02
rms(prec ) = 0.50468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
5.5777 3.0268 2.3450 1.7401 1.7401 1.6787 1.6787 0.9718 0.9718 0.8447
0.8447 1.0734 1.0734 0.4006 0.4006 0.8199 0.8199 0.8858 0.8858 0.7801
0.7047 0.7047 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37182.27100388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34591843
PAW double counting = 34884.12463218 -34214.58763728
entropy T*S EENTRO = -0.03916924
eigenvalues EBANDS = -2581.81716426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11783105 eV
energy without entropy = -444.07866181 energy(sigma->0) = -444.10477464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5986229E-04 (-0.6941609E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1592084 magnetization
Broyden mixing:
rms(total) = 0.33931E-02 rms(broyden)= 0.33881E-02
rms(prec ) = 0.37462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
6.0805 2.9468 2.0397 2.0397 2.3202 1.9005 1.9005 1.0274 1.0274 1.0858
1.0858 0.8449 0.8449 0.1512 0.4006 0.4006 0.8927 0.8927 0.8797 0.7822
0.7822 0.7697 0.6732 0.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37182.29264085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34611184
PAW double counting = 34884.32221110 -34214.78544450
entropy T*S EENTRO = -0.03897307
eigenvalues EBANDS = -2581.79574843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11789092 eV
energy without entropy = -444.07891784 energy(sigma->0) = -444.10489989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3944539E-04 (-0.5031291E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1582330 magnetization
Broyden mixing:
rms(total) = 0.10660E-02 rms(broyden)= 0.10276E-02
rms(prec ) = 0.11292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
6.5288 3.1050 2.5722 2.1553 2.1553 2.0129 2.0129 1.1515 1.1515 0.8452
0.8452 0.9493 0.9493 0.9767 0.9767 0.4006 0.4006 0.8027 0.8027 0.8313
0.8313 0.8362 0.6933 0.6933 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37182.29347310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34577037
PAW double counting = 34883.70685334 -34214.17044905
entropy T*S EENTRO = -0.03857671
eigenvalues EBANDS = -2581.79464822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11793036 eV
energy without entropy = -444.07935366 energy(sigma->0) = -444.10507146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3253499E-04 (-0.4102260E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1572330 magnetization
Broyden mixing:
rms(total) = 0.14109E-02 rms(broyden)= 0.13800E-02
rms(prec ) = 0.15361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
7.0885 2.9932 2.5553 2.5553 2.5318 1.8409 1.8409 1.3370 1.3370 0.9932
0.9932 0.8452 0.8452 0.1512 1.0059 1.0059 0.4006 0.4006 0.9834 0.8503
0.8503 0.8063 0.8063 0.7716 0.6852 0.6852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37182.29841427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34610487
PAW double counting = 34883.91028786 -34214.37460204
entropy T*S EENTRO = -0.03819043
eigenvalues EBANDS = -2581.78974188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11796290 eV
energy without entropy = -444.07977246 energy(sigma->0) = -444.10523275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.9107865E-05 (-0.1560623E-06)
number of electron 325.9999971 magnetization
augmentation part 9.1572330 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.24471879
-Hartree energ DENC = -37182.31612965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34646374
PAW double counting = 34884.13858323 -34214.60308258
entropy T*S EENTRO = -0.03829615
eigenvalues EBANDS = -2581.77210359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11797200 eV
energy without entropy = -444.07967585 energy(sigma->0) = -444.10520662
--------------------------------------------------------------------------------------------------------
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 -89.7404 2 -89.7754 3 -89.7408 4 -89.7435 5 -89.8784
6 -89.8955 7 -89.6151 8 -90.0879 9 -89.6146 10 -90.0804
11 -90.3526 12 -89.7158 13 -89.7471 14 -89.7252 15 -89.8017
16 -89.8725 17 -89.8721 18 -89.7230 19 -90.0760 20 -89.7383
21 -90.0879 22 -89.7393 23 -89.7900 24 -89.7413 25 -89.7414
26 -89.9825 27 -89.8787 28 -89.5824 29 -90.0916 30 -89.6104
31 -90.0804 32 -89.7207 33 -89.7469 34 -89.7217 35 -89.7937
36 -89.8158 37 -89.9531 38 -89.7490 39 -90.0768 40 -89.7514
41 -90.0870 42 -90.2361 43 -76.5805 44 -76.6839 45 -76.8713
46 -76.8723 47 -76.6009 48 -76.4062 49 -76.8727 50 -76.8749
51 -76.3846 52 -76.6482 53 -76.8653 54 -76.8705 55 -76.6557
56 -76.4825 57 -76.8714 58 -76.8681 59 -39.8698 60 -40.1750
61 -40.2068 62 -39.8052 63 -40.2556 64 -40.2028 65 -40.1811
66 -40.1863 67 -39.7952 68 -40.1827 69 -40.2035 70 -39.8143
71 -40.2062 72 -40.1740 73 -37.5027 74 -67.8360 75 -80.6000
76 -80.4232 77 -80.3509 78 -80.9906 79 -79.1652 80 -78.7266
E-fermi : -0.7823 XC(G=0): -5.5522 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2279 2.00000
2 -24.9196 2.00000
3 -24.5231 2.00000
4 -24.3530 2.00000
5 -22.7655 2.00000
6 -21.6113 2.00000
7 -21.5677 2.00000
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10 -21.0782 2.00000
11 -21.0758 2.00000
12 -21.0745 2.00000
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14 -20.8491 2.00000
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16 -20.6684 2.00000
17 -20.6432 2.00000
18 -20.6382 2.00000
19 -20.6143 2.00000
20 -20.5778 2.00000
21 -20.5475 2.00000
22 -20.3011 2.00000
23 -15.8727 2.00000
24 -12.2520 2.00000
25 -11.5733 2.00000
26 -11.2577 2.00000
27 -11.1746 2.00000
28 -10.8459 2.00000
29 -10.8286 2.00000
30 -10.6216 2.00000
31 -10.5259 2.00000
32 -10.3346 2.00000
33 -10.3039 2.00000
34 -10.2116 2.00000
35 -10.1951 2.00000
36 -10.1159 2.00000
37 -10.0873 2.00000
38 -9.9772 2.00000
39 -9.9366 2.00000
40 -9.9293 2.00000
41 -9.6172 2.00000
42 -9.5723 2.00000
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44 -9.5132 2.00000
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48 -9.0587 2.00000
49 -8.9752 2.00000
50 -8.7708 2.00000
51 -8.7341 2.00000
52 -8.5954 2.00000
53 -8.5628 2.00000
54 -8.3580 2.00000
55 -8.2276 2.00000
56 -8.0425 2.00000
57 -7.9662 2.00000
58 -7.8521 2.00000
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60 -7.6829 2.00000
61 -7.5789 2.00000
62 -7.5343 2.00000
63 -7.4751 2.00000
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65 -7.0423 2.00000
66 -6.9897 2.00000
67 -6.9400 2.00000
68 -6.8923 2.00000
69 -6.8538 2.00000
70 -6.8002 2.00000
71 -6.7879 2.00000
72 -6.7326 2.00000
73 -6.6783 2.00000
74 -6.6456 2.00000
75 -6.5785 2.00000
76 -6.5352 2.00000
77 -6.4157 2.00000
78 -6.2703 2.00000
79 -6.2006 2.00000
80 -6.1368 2.00000
81 -5.9101 2.00000
82 -5.7690 2.00000
83 -5.7170 2.00000
84 -5.6495 2.00000
85 -5.6205 2.00000
86 -5.6033 2.00000
87 -5.5620 2.00000
88 -5.5281 2.00000
89 -5.4631 2.00000
90 -5.3956 2.00000
91 -5.2853 2.00000
92 -5.2325 2.00000
93 -5.1125 2.00000
94 -5.1092 2.00000
95 -5.0249 2.00000
96 -4.9563 2.00000
97 -4.9000 2.00000
98 -4.8951 2.00000
99 -4.8766 2.00000
100 -4.8387 2.00000
101 -4.7635 2.00000
102 -4.6634 2.00000
103 -4.6491 2.00000
104 -4.6002 2.00000
105 -4.5864 2.00000
106 -4.5733 2.00000
107 -4.5413 2.00000
108 -4.5264 2.00000
109 -4.4825 2.00000
110 -4.4239 2.00000
111 -4.4078 2.00000
112 -4.3743 2.00000
113 -4.3366 2.00000
114 -4.3044 2.00000
115 -4.2925 2.00000
116 -4.2674 2.00000
117 -4.1413 2.00000
118 -4.0959 2.00000
119 -4.0135 2.00000
120 -4.0044 2.00000
121 -3.9731 2.00000
122 -3.9573 2.00000
123 -3.8915 2.00000
124 -3.6584 2.00000
125 -3.6214 2.00000
126 -3.6112 2.00000
127 -3.5942 2.00000
128 -3.4943 2.00000
129 -3.4346 2.00000
130 -3.3853 2.00000
131 -3.3710 2.00000
132 -3.3416 2.00000
133 -3.3393 2.00000
134 -3.2844 2.00000
135 -3.0903 2.00000
136 -3.0483 2.00000
137 -2.9080 2.00000
138 -2.5417 2.00000
139 -2.5248 2.00000
140 -2.4424 2.00000
141 -2.3524 2.00000
142 -2.3250 2.00000
143 -2.2278 2.00000
144 -2.2190 2.00000
145 -2.2085 2.00000
146 -2.1820 2.00000
147 -2.1410 2.00000
148 -2.1290 2.00000
149 -2.1098 2.00000
150 -2.0582 2.00000
151 -2.0046 2.00000
152 -1.9586 2.00000
153 -1.8537 2.00000
154 -1.8526 2.00000
155 -1.8379 2.00000
156 -1.7048 2.00000
157 -1.6535 2.00000
158 -1.5461 2.00000
159 -1.4643 2.00002
160 -1.3463 2.00049
161 -1.0896 2.05199
162 -0.8735 1.69006
163 -0.7368 0.62577
164 -0.5512 -0.06929
165 0.4135 -0.00000
166 0.7334 -0.00000
167 0.7391 -0.00000
168 0.8060 -0.00000
169 0.8130 -0.00000
170 0.8189 -0.00000
171 0.9913 -0.00000
172 1.0153 -0.00000
173 1.0521 -0.00000
174 1.1047 -0.00000
175 1.1637 -0.00000
176 1.3074 -0.00000
177 1.3238 -0.00000
178 1.4726 -0.00000
179 1.6552 -0.00000
180 1.6894 -0.00000
181 1.8015 -0.00000
182 1.8091 -0.00000
183 2.1689 -0.00000
184 2.1762 -0.00000
185 2.2462 -0.00000
186 2.3296 -0.00000
187 2.3398 -0.00000
188 2.3782 -0.00000
189 2.4972 -0.00000
190 2.5459 -0.00000
191 2.5674 -0.00000
192 2.5867 -0.00000
193 2.6214 -0.00000
194 2.6536 -0.00000
195 2.6761 -0.00000
196 2.9118 -0.00000
197 2.9172 -0.00000
198 2.9778 -0.00000
199 3.0902 -0.00000
200 3.2493 -0.00000
201 3.2769 -0.00000
202 3.2801 -0.00000
203 3.2996 -0.00000
204 3.3115 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2269 2.00000
2 -24.9194 2.00000
3 -24.5225 2.00000
4 -24.3525 2.00000
5 -22.7651 2.00000
6 -21.4547 2.00000
7 -21.4515 2.00000
8 -21.4210 2.00000
9 -21.4184 2.00000
10 -21.2973 2.00000
11 -21.2697 2.00000
12 -20.7597 2.00000
13 -20.7566 2.00000
14 -20.7231 2.00000
15 -20.7205 2.00000
16 -20.7165 2.00000
17 -20.6906 2.00000
18 -20.6422 2.00000
19 -20.6111 2.00000
20 -20.5488 2.00000
21 -20.4742 2.00000
22 -20.4444 2.00000
23 -15.8720 2.00000
24 -11.7248 2.00000
25 -11.7172 2.00000
26 -11.1073 2.00000
27 -11.0813 2.00000
28 -10.8801 2.00000
29 -10.8341 2.00000
30 -10.7176 2.00000
31 -10.7070 2.00000
32 -10.6472 2.00000
33 -10.5208 2.00000
34 -10.4596 2.00000
35 -10.4092 2.00000
36 -10.2529 2.00000
37 -10.1924 2.00000
38 -10.1756 2.00000
39 -10.1392 2.00000
40 -9.6641 2.00000
41 -9.6179 2.00000
42 -9.5741 2.00000
43 -9.4902 2.00000
44 -9.4544 2.00000
45 -9.3600 2.00000
46 -9.2942 2.00000
47 -9.2902 2.00000
48 -9.2452 2.00000
49 -9.1890 2.00000
50 -8.6001 2.00000
51 -8.5631 2.00000
52 -8.5473 2.00000
53 -8.3464 2.00000
54 -8.3386 2.00000
55 -8.2628 2.00000
56 -8.1736 2.00000
57 -7.9482 2.00000
58 -7.8527 2.00000
59 -7.6719 2.00000
60 -7.4421 2.00000
61 -7.4344 2.00000
62 -7.3689 2.00000
63 -7.3449 2.00000
64 -7.2459 2.00000
65 -7.2149 2.00000
66 -7.0233 2.00000
67 -6.8672 2.00000
68 -6.7889 2.00000
69 -6.7683 2.00000
70 -6.6667 2.00000
71 -6.5842 2.00000
72 -6.5303 2.00000
73 -6.4849 2.00000
74 -6.3981 2.00000
75 -6.2636 2.00000
76 -5.9966 2.00000
77 -5.9263 2.00000
78 -5.8887 2.00000
79 -5.8402 2.00000
80 -5.7888 2.00000
81 -5.7474 2.00000
82 -5.7270 2.00000
83 -5.6519 2.00000
84 -5.6046 2.00000
85 -5.5288 2.00000
86 -5.4790 2.00000
87 -5.4092 2.00000
88 -5.3558 2.00000
89 -5.3374 2.00000
90 -5.2848 2.00000
91 -5.2717 2.00000
92 -5.2427 2.00000
93 -5.2038 2.00000
94 -5.1375 2.00000
95 -5.1147 2.00000
96 -5.0825 2.00000
97 -5.0378 2.00000
98 -4.9028 2.00000
99 -4.8864 2.00000
100 -4.8656 2.00000
101 -4.8557 2.00000
102 -4.8107 2.00000
103 -4.7955 2.00000
104 -4.7750 2.00000
105 -4.7114 2.00000
106 -4.6546 2.00000
107 -4.5760 2.00000
108 -4.5655 2.00000
109 -4.5281 2.00000
110 -4.4705 2.00000
111 -4.4429 2.00000
112 -4.4097 2.00000
113 -4.3711 2.00000
114 -4.3562 2.00000
115 -4.2445 2.00000
116 -4.2175 2.00000
117 -4.1915 2.00000
118 -4.1595 2.00000
119 -4.0986 2.00000
120 -4.0734 2.00000
121 -3.9681 2.00000
122 -3.9511 2.00000
123 -3.8656 2.00000
124 -3.8321 2.00000
125 -3.7953 2.00000
126 -3.7328 2.00000
127 -3.7217 2.00000
128 -3.6981 2.00000
129 -3.5767 2.00000
130 -3.5317 2.00000
131 -3.3551 2.00000
132 -3.3283 2.00000
133 -3.2857 2.00000
134 -3.2499 2.00000
135 -3.2278 2.00000
136 -3.1573 2.00000
137 -3.1516 2.00000
138 -2.9871 2.00000
139 -2.9786 2.00000
140 -2.9714 2.00000
141 -2.9189 2.00000
142 -2.8984 2.00000
143 -2.7960 2.00000
144 -2.7575 2.00000
145 -2.5888 2.00000
146 -2.5120 2.00000
147 -2.3235 2.00000
148 -2.2284 2.00000
149 -2.2251 2.00000
150 -2.1103 2.00000
151 -2.1053 2.00000
152 -2.0520 2.00000
153 -2.0477 2.00000
154 -1.9376 2.00000
155 -1.9371 2.00000
156 -1.8501 2.00000
157 -1.8159 2.00000
158 -1.8106 2.00000
159 -1.7413 2.00000
160 -1.7391 2.00000
161 -1.6138 2.00000
162 -1.5878 2.00000
163 -1.4444 2.00003
164 -0.7356 0.61709
165 0.4811 -0.00000
166 0.4886 -0.00000
167 0.9532 -0.00000
168 0.9572 -0.00000
169 1.6368 -0.00000
170 1.6660 -0.00000
171 1.7222 -0.00000
172 1.7265 -0.00000
173 1.7411 -0.00000
174 1.7595 -0.00000
175 1.8983 -0.00000
176 1.9034 -0.00000
177 2.0896 -0.00000
178 2.1004 -0.00000
179 2.2992 -0.00000
180 2.3159 -0.00000
181 2.3590 -0.00000
182 2.3738 -0.00000
183 2.4698 -0.00000
184 2.4751 -0.00000
185 2.4882 -0.00000
186 2.4998 -0.00000
187 2.5136 -0.00000
188 2.5207 -0.00000
189 2.7046 -0.00000
190 2.7105 -0.00000
191 2.7384 -0.00000
192 2.7490 -0.00000
193 2.9174 -0.00000
194 2.9401 -0.00000
195 3.4377 -0.00000
196 3.4456 -0.00000
197 3.5216 -0.00000
198 3.5324 -0.00000
199 3.5951 -0.00000
200 3.6096 -0.00000
201 3.6238 -0.00000
202 3.6324 -0.00000
203 3.7266 -0.00000
204 3.7443 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2273 2.00000
2 -24.9190 2.00000
3 -24.5228 2.00000
4 -24.3527 2.00000
5 -22.7652 2.00000
6 -21.5953 2.00000
7 -21.5846 2.00000
8 -21.4573 2.00000
9 -21.0780 2.00000
10 -21.0774 2.00000
11 -21.0766 2.00000
12 -21.0748 2.00000
13 -20.8860 2.00000
14 -20.8490 2.00000
15 -20.7427 2.00000
16 -20.6683 2.00000
17 -20.6425 2.00000
18 -20.6155 2.00000
19 -20.6113 2.00000
20 -20.5987 2.00000
21 -20.5434 2.00000
22 -20.3032 2.00000
23 -15.8727 2.00000
24 -12.0049 2.00000
25 -11.9699 2.00000
26 -11.3606 2.00000
27 -11.3254 2.00000
28 -10.7377 2.00000
29 -10.6775 2.00000
30 -10.3700 2.00000
31 -10.2662 2.00000
32 -10.2311 2.00000
33 -10.2262 2.00000
34 -10.1616 2.00000
35 -10.0945 2.00000
36 -10.0636 2.00000
37 -10.0505 2.00000
38 -10.0229 2.00000
39 -9.9737 2.00000
40 -9.9476 2.00000
41 -9.9380 2.00000
42 -9.6372 2.00000
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44 -9.5551 2.00000
45 -9.5335 2.00000
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49 -9.1324 2.00000
50 -8.7404 2.00000
51 -8.6811 2.00000
52 -8.6637 2.00000
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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 28416.15802-33856.48169 27918.50285 124.51273 -96.64491 -93.45966
Hartree 32850.05646-27569.96646 31902.57324 103.32670 -107.68881 -63.64453
E(xc) -1327.83298 -1329.24677 -1327.32357 0.16028 -0.05680 -0.12985
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Kinetic 4560.79447 4553.89502 4504.23401 15.93029 -10.51815 9.67556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8409517 -17.0166695 -19.8017845 0.1706523 -1.2974037 -1.1988190
in kB -3.6876298 -12.9625704 -15.0841518 0.1299956 -0.9883066 -0.9132090
external PRESSURE = -10.5781173 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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0.259E+02 0.621E+03 0.503E+02 -.496E+02 -.642E+03 -.565E+02 0.236E+02 0.209E+02 0.625E+01 0.639E-04 -.231E-02 0.398E-04
0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.647E+01 0.408E-04 -.269E-02 -.268E-03
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0.263E+02 0.622E+03 0.506E+02 -.501E+02 -.643E+03 -.570E+02 0.239E+02 0.209E+02 0.638E+01 0.479E-04 -.304E-02 -.297E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.205E+02 -.589E+01 0.589E-04 -.260E-02 0.522E-03
0.428E+02 -.314E+03 0.490E+02 -.707E+02 0.315E+03 -.280E+02 0.279E+02 -.740E+00 -.210E+02 -.132E-03 0.836E-02 0.154E-02
-.472E+02 -.442E+03 -.233E+02 0.693E+02 0.463E+03 0.291E+02 -.221E+02 -.211E+02 -.580E+01 -.359E-03 0.702E-02 0.212E-04
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.619E+01 0.223E-04 -.231E-02 0.398E-04
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.646E+01 0.165E-04 -.271E-02 -.259E-03
-.454E+02 -.447E+03 0.589E+01 0.679E+02 0.468E+03 -.123E+02 -.225E+02 -.207E+02 0.646E+01 -.310E-03 0.632E-02 0.410E-03
-.623E+01 -.201E+03 -.114E+02 0.494E+01 0.197E+03 -.665E+01 0.131E+01 0.419E+01 0.180E+02 -.154E-03 0.871E-02 -.219E-02
0.262E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.208E+02 0.639E+01 0.248E-04 -.302E-02 -.297E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.596E+01 0.338E-04 -.264E-02 0.511E-03
0.399E+02 -.858E+02 0.309E+02 -.450E+02 0.867E+02 -.354E+02 0.507E+01 -.916E+00 0.447E+01 -.108E-03 0.105E-02 -.577E-04
-.412E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.826E+00 -.466E+01 0.140E-04 -.443E-03 0.541E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.531E+01 0.869E+00 0.469E+01 0.231E-04 -.520E-03 -.712E-04
0.418E+02 -.855E+02 -.289E+02 -.468E+02 0.866E+02 0.333E+02 0.511E+01 -.108E+01 -.442E+01 -.461E-04 0.109E-02 0.118E-03
0.490E+02 -.116E+03 -.414E+01 -.548E+02 0.121E+03 0.216E+01 0.581E+01 -.534E+01 0.209E+01 -.129E-03 0.151E-02 -.329E-03
-.416E+02 0.109E+03 -.309E+02 0.469E+02 -.110E+03 0.356E+02 -.529E+01 0.865E+00 -.469E+01 0.317E-04 -.536E-03 -.334E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.862E+00 0.464E+01 0.215E-04 -.460E-03 0.578E-04
-.340E+02 -.115E+03 0.233E+02 0.394E+02 0.121E+03 -.235E+02 -.551E+01 -.578E+01 0.168E+00 0.633E-04 0.161E-02 0.202E-03
0.372E+02 -.825E+02 0.293E+02 -.423E+02 0.834E+02 -.336E+02 0.510E+01 -.935E+00 0.438E+01 -.126E-03 0.114E-02 -.517E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.833E+00 -.467E+01 0.164E-04 -.448E-03 0.538E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 0.127E-04 -.521E-03 -.653E-04
0.346E+02 -.853E+02 -.333E+02 -.396E+02 0.863E+02 0.377E+02 0.503E+01 -.101E+01 -.443E+01 -.161E-03 0.109E-02 0.144E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.530E+01 0.861E+00 -.469E+01 0.279E-04 -.539E-03 -.365E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.839E+00 0.465E+01 0.124E-04 -.463E-03 0.586E-04
0.155E+02 -.126E+03 -.196E+02 -.157E+02 0.131E+03 0.198E+02 0.167E+00 -.521E+01 -.142E+00 0.845E-03 0.398E-02 -.118E-02
0.246E+02 -.471E+03 -.355E+02 -.261E+02 0.471E+03 0.370E+02 0.154E+01 0.377E-01 -.142E+01 0.148E-02 0.131E-01 -.226E-02
-.209E+03 -.754E+03 -.619E+02 0.250E+03 0.768E+03 0.548E+02 -.415E+02 -.137E+02 0.708E+01 -.183E-02 0.111E-01 -.335E-02
-.200E+02 -.755E+03 0.344E+03 0.281E+02 0.773E+03 -.388E+03 -.811E+01 -.177E+02 0.443E+02 0.306E-02 0.123E-01 0.413E-02
0.445E+02 -.785E+03 -.333E+03 -.543E+02 0.802E+03 0.376E+03 0.984E+01 -.169E+02 -.432E+02 -.497E-03 0.997E-02 -.378E-02
0.194E+03 -.743E+03 0.457E+02 -.233E+03 0.756E+03 -.377E+02 0.390E+02 -.122E+02 -.823E+01 0.937E-03 0.107E-01 0.106E-02
0.117E+03 -.843E+03 -.171E+03 -.121E+03 0.857E+03 0.177E+03 0.419E+01 -.133E+02 -.596E+01 0.107E-01 -.172E-02 -.150E-01
-.178E+03 -.745E+03 0.260E+03 0.184E+03 0.745E+03 -.268E+03 -.592E+01 0.406E+00 0.813E+01 -.879E-02 0.918E-02 0.138E-01
-----------------------------------------------------------------------------------------------
-.670E+02 0.123E+02 0.122E+02 -.142E-12 -.216E-11 0.568E-13 0.670E+02 -.124E+02 -.122E+02 0.598E-02 0.105E+00 -.813E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50098 7.77856 0.68293 0.001341 -0.008795 -0.007180
6.50379 9.75411 4.81774 0.011172 -0.002449 0.024980
0.75333 7.77555 2.09024 0.001053 -0.001932 0.011959
0.75474 9.70332 3.44529 0.007521 0.008481 -0.013504
6.55760 13.71047 4.73053 0.009233 0.011149 0.022417
0.79648 13.61296 3.33549 -0.006055 0.006423 -0.023036
6.50453 11.60835 0.71006 0.035035 0.068294 -0.054737
6.47489 5.80790 4.79138 0.002090 -0.001113 0.008978
0.76273 11.60783 2.08987 0.008670 0.028693 0.036200
0.72653 5.78902 3.40265 0.002753 0.000743 -0.008161
2.53744 16.65531 5.72816 0.267777 0.112632 0.277986
6.50434 7.79244 6.11870 -0.002953 0.000447 -0.012788
6.50661 9.71571 10.17586 0.000384 -0.000051 0.019999
0.75624 7.80318 7.51851 0.004036 0.012282 0.010061
0.76216 9.78144 8.80673 0.005085 0.038618 -0.036732
6.50455 13.60704 10.28330 0.030375 0.010210 0.023440
0.76142 13.71756 8.92219 0.062321 0.095652 -0.029331
6.51441 11.75222 6.08954 0.004033 0.004600 0.039634
6.47534 5.78764 10.21564 -0.002207 -0.000412 0.011616
0.75918 11.78048 7.51059 0.006421 -0.020937 -0.005326
0.72825 5.80983 8.83137 0.001123 -0.001554 -0.005464
2.66965 7.77796 0.68341 -0.001431 -0.004097 -0.006555
2.67473 9.74998 4.81280 -0.011280 0.040350 0.045730
4.58555 7.77878 2.08968 -0.000428 -0.014131 0.010003
4.59197 9.70418 3.44562 -0.010239 0.011502 -0.018621
2.71775 13.69317 4.71225 -0.023710 -0.327595 -0.190749
4.64089 13.64023 3.35009 0.015379 -0.029851 -0.040639
2.68726 11.60715 0.72147 -0.013166 0.019513 -0.026851
2.64322 5.80170 4.78969 0.001760 0.007193 0.009045
4.60200 11.62256 2.11067 0.003470 0.024867 0.000544
4.55938 5.79237 3.40250 -0.000024 -0.003382 -0.007732
2.67018 7.78705 6.11748 0.003796 0.024243 -0.021390
2.67878 9.71834 10.18138 -0.002963 -0.007206 0.011002
4.58694 7.79770 7.51472 -0.000477 0.006392 0.017960
4.59210 9.77308 8.80293 -0.007886 -0.001555 -0.017880
2.67002 13.59507 10.30134 0.035427 -0.022372 0.072264
4.57465 13.67917 8.91814 0.012098 -0.103938 0.082507
2.67900 11.74908 6.09677 -0.012003 0.010526 0.009667
2.64338 5.78709 10.21686 0.002672 -0.002031 0.008655
4.59849 11.76171 7.50454 -0.016907 -0.032231 -0.017784
4.55897 5.80631 8.83126 0.002838 0.002048 -0.010505
4.58602 16.70147 8.05188 -0.169812 -0.009517 -0.086327
2.74712 15.04091 5.63135 -0.138590 -0.102352 0.232392
0.85688 14.93193 2.29151 -0.025207 0.008347 0.008036
2.55878 4.50365 5.86490 0.004292 0.000246 -0.003646
0.64091 4.48053 2.33993 0.003721 -0.006071 0.005477
2.77786 14.91048 0.50514 -0.026348 -0.008440 0.004874
0.98595 15.17333 8.16751 -0.139420 -0.087154 0.005199
2.55751 4.48169 0.44575 0.004359 -0.006559 -0.004153
0.64323 4.52333 7.74284 0.004536 -0.009871 0.004633
6.53721 15.04979 5.70096 0.020959 -0.039599 -0.019701
4.70749 14.93887 2.28736 -0.013936 0.022127 -0.009377
6.38932 4.51113 5.86818 0.003446 -0.002994 -0.005355
4.47477 4.48438 2.33925 0.003965 -0.007140 0.005061
6.60555 14.92773 0.48331 -0.028838 0.021991 0.015005
4.55488 15.06535 8.04859 0.018029 -0.070243 0.020390
6.39020 4.48274 0.44505 0.003636 -0.007794 -0.004981
4.47372 4.51751 7.74510 0.005209 -0.005852 0.005668
0.09187 15.03179 1.63744 0.010352 -0.027988 0.022274
7.15035 4.42600 6.51965 -0.000285 0.004000 -0.001860
1.40024 4.39025 1.68897 -0.000759 0.003486 0.000724
2.00967 15.03363 1.15033 0.024574 -0.002335 -0.013428
0.26553 15.79020 7.92473 -0.023539 -0.105883 0.116084
7.14894 4.39291 1.09701 -0.000410 0.003238 -0.000993
1.40562 4.43288 7.09379 0.000672 0.000761 -0.001211
7.23434 15.74115 5.65788 -0.084871 -0.003254 -0.052813
3.93416 15.04128 1.64173 0.011999 -0.014975 0.035790
3.31902 4.41774 6.51688 0.001272 0.005450 -0.000793
5.23346 4.39391 1.68750 -0.000003 0.004326 0.001162
5.84149 15.04257 1.13761 0.010933 -0.004729 -0.017720
3.31683 4.39243 1.09693 -0.000501 0.003637 0.000315
5.23563 4.43037 7.09481 0.000010 0.002082 0.000662
3.43138 18.39826 6.99350 -0.080094 -0.681234 0.036150
3.47131 17.30821 6.95466 -0.022378 0.224935 0.098496
6.13408 17.09040 7.81668 -0.102121 0.009060 -0.023941
2.77920 17.19297 4.24955 -0.015839 0.189420 -0.069957
4.27664 17.23405 9.52782 0.083198 -0.036841 0.022546
0.95663 16.92757 5.98872 -0.003881 -0.036303 -0.198550
3.41191 19.87056 7.03914 0.270181 0.199162 -0.376626
4.39392 19.36899 5.63044 -0.034645 0.615634 0.050811
-----------------------------------------------------------------------------------
total drift: 0.005936 0.001124 -0.012365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1179720035 eV
energy without entropy= -444.0796758490 energy(sigma->0) = -444.10520662
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.165 1.792
6 0.710 0.923 0.151 1.784
7 0.726 0.937 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.629 0.956 0.484 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.920 0.060 1.704
16 0.711 0.923 0.151 1.785
17 0.705 0.919 0.164 1.788
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.703 0.923 0.175 1.802
27 0.711 0.922 0.152 1.785
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
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 0.927 0.152 1.790
37 0.703 0.922 0.174 1.798
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.484 2.065
43 1.236 2.983 0.005 4.225
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 2.936 0.009 4.192
48 1.245 2.941 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
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 0.147 0.006 0.000 0.153
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 0.131 0.004 0.000 0.135
74 0.962 2.256 0.007 3.226
75 1.472 3.752 0.005 5.229
76 1.474 3.751 0.006 5.232
77 1.474 3.750 0.006 5.230
78 1.471 3.756 0.005 5.232
79 1.499 3.575 0.002 5.076
80 1.502 3.553 0.002 5.057
--------------------------------------------------
tot 61.81 110.38 5.02 177.21
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 806.378
User time (sec): 804.003
System time (sec): 2.376
Elapsed time (sec): 806.605
Maximum memory used (kb): 1586248.
Average memory used (kb): N/A
Minor page faults: 182670
Major page faults: 0
Voluntary context switches: 9563