iterations/neb0_image02_iter59_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 21:23:59
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 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.68 17 2.35 37 2.35 7 2.36
17 0.101 0.541 0.824- 48 1.65 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.37 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 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.432- 43 1.66 6 2.36 27 2.36 38 2.38
27 0.607 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.192- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.35 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.35 13 2.36 33 2.36 40 2.37
36 0.349 0.536 0.951- 47 1.68 28 2.35 37 2.35 17 2.35
37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.35 40 2.38
38 0.349 0.463 0.564- 23 2.36 40 2.37 20 2.37 26 2.38
39 0.345 0.228 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 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.355 0.592 0.520- 11 1.63 26 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.69
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 0.120 0.598 0.749- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.593 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 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 0.021 0.622 0.739- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.518- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.602- 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 0.452 0.724 0.642- 74 1.05
74 0.459 0.683 0.639- 73 1.05 11 1.68 42 1.69
75 0.800 0.674 0.720- 42 1.61
76 0.377 0.681 0.393- 11 1.60
77 0.561 0.680 0.879- 42 1.60
78 0.130 0.668 0.541- 11 1.62
79 0.443 0.792 0.652- 80 1.64
80 0.575 0.784 0.535- 79 1.64
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)
0.848339730 0.307031170 0.063207590
0.848504270 0.385235060 0.444847980
0.098235130 0.306953290 0.193189230
0.098274270 0.383227240 0.318088860
0.854854880 0.540871220 0.435876270
0.102681620 0.537164750 0.307751560
0.850810550 0.458549740 0.064703590
0.844843740 0.229155340 0.442089920
0.099211510 0.458317170 0.192975530
0.094762480 0.228422100 0.314198910
0.336448390 0.656043080 0.525759260
0.848630330 0.307594400 0.564550080
0.849343500 0.383629340 0.939014640
0.098768620 0.307988900 0.693518610
0.099214850 0.386059070 0.812167630
0.851171550 0.537308670 0.949143480
0.101019290 0.541253360 0.823738700
0.850084900 0.463994320 0.562937850
0.844843060 0.228373870 0.942578540
0.098814800 0.464779310 0.693251720
0.094973770 0.229226600 0.814935610
0.348099380 0.306912580 0.063236900
0.348516420 0.385050850 0.444458540
0.598206950 0.306956130 0.193049620
0.598730590 0.383337290 0.317810180
0.354446340 0.538590880 0.432369380
0.606559760 0.537511940 0.307807850
0.349613590 0.457962980 0.066800010
0.344814290 0.229076780 0.442014420
0.601483610 0.458518900 0.192437720
0.594779850 0.228454210 0.314174610
0.348539040 0.307556010 0.564230770
0.348903840 0.383488950 0.939313820
0.598453780 0.307695720 0.693368600
0.599101090 0.385455390 0.812475250
0.348930620 0.536410840 0.951488720
0.598273440 0.538255900 0.825745090
0.348700850 0.463245730 0.563702420
0.344845320 0.228322600 0.942685520
0.599555710 0.463543150 0.692210830
0.594778660 0.229127060 0.814920420
0.599068560 0.657655230 0.743312940
0.355400060 0.592128940 0.520144770
0.111230520 0.589702810 0.212486910
0.334011430 0.177823030 0.541301200
0.083771970 0.176745890 0.216045500
0.361964690 0.588757680 0.046653590
0.120001360 0.597786140 0.748812830
0.333888510 0.176734480 0.041039000
0.084065540 0.178273210 0.714772950
0.848217790 0.594581560 0.522545480
0.613944220 0.589684160 0.211645630
0.833873720 0.177952990 0.541529230
0.583943740 0.176773810 0.216020970
0.861537220 0.589793040 0.044382850
0.593672830 0.593377490 0.744408720
0.833945870 0.176788370 0.040974480
0.583945880 0.178138280 0.714903270
0.011569010 0.593246360 0.152075270
0.933115880 0.174701660 0.601731080
0.182717040 0.173299120 0.155810230
0.262043020 0.593533890 0.106280920
0.020662360 0.621824550 0.738887580
0.932862410 0.173382870 0.101264790
0.183372720 0.174850940 0.654669830
0.940690730 0.621396010 0.518287670
0.512785090 0.593408700 0.152395830
0.433191160 0.174509600 0.601511100
0.682866420 0.173378400 0.155750280
0.761675580 0.593770160 0.104706070
0.432814420 0.173340290 0.101310710
0.683244810 0.174822870 0.654755730
0.451651040 0.723926430 0.642286570
0.458726580 0.682716710 0.638897610
0.800148210 0.673721440 0.719950410
0.376819900 0.680617190 0.392872200
0.560679550 0.679989540 0.878889050
0.130158840 0.668173560 0.541381840
0.443135950 0.792229900 0.651812830
0.575463600 0.784245080 0.534917250
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)
0.84833973 0.30703117 0.06320759
0.84850427 0.38523506 0.44484798
0.09823513 0.30695329 0.19318923
0.09827427 0.38322724 0.31808886
0.85485488 0.54087122 0.43587627
0.10268162 0.53716475 0.30775156
0.85081055 0.45854974 0.06470359
0.84484374 0.22915534 0.44208992
0.09921151 0.45831717 0.19297553
0.09476248 0.22842210 0.31419891
0.33644839 0.65604308 0.52575926
0.84863033 0.30759440 0.56455008
0.84934350 0.38362934 0.93901464
0.09876862 0.30798890 0.69351861
0.09921485 0.38605907 0.81216763
0.85117155 0.53730867 0.94914348
0.10101929 0.54125336 0.82373870
0.85008490 0.46399432 0.56293785
0.84484306 0.22837387 0.94257854
0.09881480 0.46477931 0.69325172
0.09497377 0.22922660 0.81493561
0.34809938 0.30691258 0.06323690
0.34851642 0.38505085 0.44445854
0.59820695 0.30695613 0.19304962
0.59873059 0.38333729 0.31781018
0.35444634 0.53859088 0.43236938
0.60655976 0.53751194 0.30780785
0.34961359 0.45796298 0.06680001
0.34481429 0.22907678 0.44201442
0.60148361 0.45851890 0.19243772
0.59477985 0.22845421 0.31417461
0.34853904 0.30755601 0.56423077
0.34890384 0.38348895 0.93931382
0.59845378 0.30769572 0.69336860
0.59910109 0.38545539 0.81247525
0.34893062 0.53641084 0.95148872
0.59827344 0.53825590 0.82574509
0.34870085 0.46324573 0.56370242
0.34484532 0.22832260 0.94268552
0.59955571 0.46354315 0.69221083
0.59477866 0.22912706 0.81492042
0.59906856 0.65765523 0.74331294
0.35540006 0.59212894 0.52014477
0.11123052 0.58970281 0.21248691
0.33401143 0.17782303 0.54130120
0.08377197 0.17674589 0.21604550
0.36196469 0.58875768 0.04665359
0.12000136 0.59778614 0.74881283
0.33388851 0.17673448 0.04103900
0.08406554 0.17827321 0.71477295
0.84821779 0.59458156 0.52254548
0.61394422 0.58968416 0.21164563
0.83387372 0.17795299 0.54152923
0.58394374 0.17677381 0.21602097
0.86153722 0.58979304 0.04438285
0.59367283 0.59337749 0.74440872
0.83394587 0.17678837 0.04097448
0.58394588 0.17813828 0.71490327
0.01156901 0.59324636 0.15207527
0.93311588 0.17470166 0.60173108
0.18271704 0.17329912 0.15581023
0.26204302 0.59353389 0.10628092
0.02066236 0.62182455 0.73888758
0.93286241 0.17338287 0.10126479
0.18337272 0.17485094 0.65466983
0.94069073 0.62139601 0.51828767
0.51278509 0.59340870 0.15239583
0.43319116 0.17450960 0.60151110
0.68286642 0.17337840 0.15575028
0.76167558 0.59377016 0.10470607
0.43281442 0.17334029 0.10131071
0.68324481 0.17482287 0.65475573
0.45165104 0.72392643 0.64228657
0.45872658 0.68271671 0.63889761
0.80014821 0.67372144 0.71995041
0.37681990 0.68061719 0.39287220
0.56067955 0.67998954 0.87888905
0.13015884 0.66817356 0.54138184
0.44313595 0.79222990 0.65181283
0.57546360 0.78424508 0.53491725
position of ions in cartesian coordinates (Angst):
6.50091218 7.77593282 0.68499709
6.50217307 9.75654018 4.82093322
0.75278562 7.77396041 2.09364191
0.75308556 9.70568973 3.44721168
6.55083843 13.69821269 4.72370447
0.78685952 13.60434189 3.33518367
6.51984633 11.61332243 0.70120963
6.47412206 5.80363397 4.79104341
0.76026772 11.60743231 2.09132599
0.72617436 5.78506379 3.40505528
2.57823766 16.61507825 5.69778980
6.50313908 7.79019729 6.11817600
6.50860417 9.71587339 10.17634580
0.75687381 7.80018848 7.51584149
0.76029332 9.77740922 8.80167177
6.52261270 13.60798684 10.28611467
0.77412092 13.70789085 8.92707046
6.51428560 11.75121295 6.10070384
6.47411685 5.78384231 10.21496871
0.75722769 11.77109376 7.51294914
0.72779350 5.80543872 8.83166909
2.66752036 7.77292938 0.68531473
2.67071618 9.75187484 4.81671276
4.58411968 7.77403234 2.09212892
4.58813238 9.70847687 3.44419155
2.71615775 13.64046035 4.68569939
4.64812810 13.61313489 3.33579370
2.67912390 11.59846202 0.72392908
2.64234639 5.80164435 4.79022519
4.60922905 11.61254137 2.08549761
4.55785747 5.78587701 3.40479193
2.67088952 7.78922502 6.11471555
2.67368502 9.71231785 10.17958809
4.58601116 7.79276334 7.51421579
4.59097156 9.76212030 8.80500553
2.67389023 13.58524822 10.31153065
4.58462920 13.63197657 8.94881423
2.67212948 11.73225401 6.10898969
2.64258417 5.78254383 10.21612808
4.59445536 11.73978653 7.50166874
4.55784835 5.80291775 8.83150447
4.59072228 16.65590789 8.05547559
2.72346620 14.99637596 5.63694411
0.85237060 14.93493131 2.30277589
2.55956299 4.50358162 5.86622184
0.64195298 4.47630176 2.34134126
2.77377162 14.91099476 0.50559708
0.91958242 15.13965134 8.11507933
2.55862104 4.47601279 0.44475031
0.64420264 4.51498297 7.74618030
6.49997775 15.05849150 5.66296123
4.70471595 14.93445897 2.29365872
6.39005770 4.50687302 5.86869306
4.47481927 4.47700887 2.34107542
6.60204587 14.93721649 0.48098848
4.54937426 15.02799699 8.06735084
6.39061060 4.47737762 0.44405109
4.47483567 4.51156571 7.74759261
0.08865448 15.02467596 1.64807924
7.15056030 4.42452918 6.52111616
1.40017895 4.38900817 1.68855597
2.00806187 15.03195800 1.15179396
0.15833773 15.74845292 8.00751682
7.14861793 4.39112924 1.09743286
1.40520349 4.42830988 7.09482716
7.20860713 15.73759963 5.61681823
3.92952342 15.02878742 1.65155323
3.31958718 4.41966503 6.51873218
5.23287366 4.39101603 1.68790628
5.83679614 15.03794183 1.13472690
3.31670018 4.39005085 1.09793051
5.23577330 4.42759897 7.09575808
3.46104708 18.33430555 6.96062655
3.51526766 17.29061994 6.92389951
6.13161575 17.06280393 7.80228978
2.88760858 17.23744708 4.25765818
4.29654346 17.22155109 9.52474915
0.99742021 16.92229722 5.86709576
3.39579510 20.06417289 7.06386511
4.40983511 19.86194775 5.79703732
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2348
Maximum index for augmentation-charges 4211 (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) : 0.2096547E+04 (-0.1159941E+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 = 22045.23864065
-Hartree energ DENC = -36228.59300195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77457160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02366497
eigenvalues EBANDS = -529.98429425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.54693390 eV
energy without entropy = 2096.52326894 energy(sigma->0) = 2096.53904558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2235311E+04 (-0.2148110E+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 = 22045.23864065
-Hartree energ DENC = -36228.59300195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77457160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00532297
eigenvalues EBANDS = -2765.27716046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.76427430 eV
energy without entropy = -138.76959727 energy(sigma->0) = -138.76604863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3230740E+03 (-0.3193907E+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 = 22045.23864065
-Hartree energ DENC = -36228.59300195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77457160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01253137
eigenvalues EBANDS = -3088.35833210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.83823755 eV
energy without entropy = -461.85076892 energy(sigma->0) = -461.84241467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1359669E+02 (-0.1330430E+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 = 22045.23864065
-Hartree energ DENC = -36228.59300195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77457160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01810636
eigenvalues EBANDS = -3101.92438264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43492582 eV
energy without entropy = -475.41681946 energy(sigma->0) = -475.42889037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5492895E+00 (-0.5488988E+00)
number of electron 325.9999593 magnetization
augmentation part 12.3526093 magnetization
Broyden mixing:
rms(total) = 0.43410E+01 rms(broyden)= 0.43380E+01
rms(prec ) = 0.45473E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36228.59300195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77457160
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02191159
eigenvalues EBANDS = -3102.46986691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98421531 eV
energy without entropy = -475.96230372 energy(sigma->0) = -475.97691145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1865382E+02 (-0.1980835E+02)
number of electron 325.9999690 magnetization
augmentation part 7.8770595 magnetization
Broyden mixing:
rms(total) = 0.41185E+01 rms(broyden)= 0.41165E+01
rms(prec ) = 0.45181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36614.80560783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12132619
PAW double counting = 19961.07502741 -19292.70971912
entropy T*S EENTRO = 0.02070024
eigenvalues EBANDS = -2718.15264047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.33039873 eV
energy without entropy = -457.35109897 energy(sigma->0) = -457.33729881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5313604E+01 (-0.4209103E+01)
number of electron 325.9999630 magnetization
augmentation part 9.6026491 magnetization
Broyden mixing:
rms(total) = 0.21988E+01 rms(broyden)= 0.21962E+01
rms(prec ) = 0.23395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
1.1614 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36654.12815764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52095257
PAW double counting = 23578.49693394 -22908.08914893
entropy T*S EENTRO = -0.01994896
eigenvalues EBANDS = -2673.91794086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.01679503 eV
energy without entropy = -451.99684607 energy(sigma->0) = -452.01014538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6645864E+01 (-0.9803322E+00)
number of electron 325.9999639 magnetization
augmentation part 9.1816455 magnetization
Broyden mixing:
rms(total) = 0.10858E+01 rms(broyden)= 0.10792E+01
rms(prec ) = 0.11119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
1.4328 0.9138 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36698.57413413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35998465
PAW double counting = 29093.74869411 -28424.28380104
entropy T*S EENTRO = -0.03561903
eigenvalues EBANDS = -2626.70657012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37093071 eV
energy without entropy = -445.33531167 energy(sigma->0) = -445.35905770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6242072E+00 (-0.4476243E+00)
number of electron 325.9999638 magnetization
augmentation part 9.0923261 magnetization
Broyden mixing:
rms(total) = 0.73382E+00 rms(broyden)= 0.73072E+00
rms(prec ) = 0.75244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
1.6595 0.3742 0.8230 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36725.98615401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.57770059
PAW double counting = 32502.12457700 -31832.92994294
entropy T*S EENTRO = -0.02753126
eigenvalues EBANDS = -2601.62588776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74672353 eV
energy without entropy = -444.71919227 energy(sigma->0) = -444.73754644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3406890E+00 (-0.1204419E+00)
number of electron 325.9999640 magnetization
augmentation part 9.1957119 magnetization
Broyden mixing:
rms(total) = 0.27751E+00 rms(broyden)= 0.27562E+00
rms(prec ) = 0.29033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
2.2227 1.0523 1.0523 0.3745 0.5871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36742.72022643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.22232290
PAW double counting = 33865.08634166 -33195.84795029
entropy T*S EENTRO = -0.02854810
eigenvalues EBANDS = -2586.23848910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40603450 eV
energy without entropy = -444.37748640 energy(sigma->0) = -444.39651847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1461048E-01 (-0.3471662E-01)
number of electron 325.9999641 magnetization
augmentation part 9.0874836 magnetization
Broyden mixing:
rms(total) = 0.20190E+00 rms(broyden)= 0.20118E+00
rms(prec ) = 0.21222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.3639 1.6410 0.3760 0.8676 0.6959 0.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36758.27303384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03675864
PAW double counting = 35138.93477934 -34469.61397054
entropy T*S EENTRO = -0.02497549
eigenvalues EBANDS = -2572.57149698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39142402 eV
energy without entropy = -444.36644852 energy(sigma->0) = -444.38309885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1033093E-01 (-0.3239073E-01)
number of electron 325.9999639 magnetization
augmentation part 9.2496890 magnetization
Broyden mixing:
rms(total) = 0.26263E+00 rms(broyden)= 0.25990E+00
rms(prec ) = 0.29078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.3031 1.6418 0.9128 0.9128 0.6116 0.3792 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36761.18924132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21128497
PAW double counting = 35117.77680474 -34448.26210616
entropy T*S EENTRO = -0.05315861
eigenvalues EBANDS = -2570.00585343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40175495 eV
energy without entropy = -444.34859634 energy(sigma->0) = -444.38403541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3644868E-01 (-0.3197118E-02)
number of electron 325.9999640 magnetization
augmentation part 9.1163412 magnetization
Broyden mixing:
rms(total) = 0.73278E-01 rms(broyden)= 0.68622E-01
rms(prec ) = 0.73152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
2.2872 2.2872 0.9498 0.9498 0.7864 0.6530 0.3599 0.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36759.60388464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26261774
PAW double counting = 35093.98879807 -34424.48800353
entropy T*S EENTRO = -0.02222187
eigenvalues EBANDS = -2571.62312689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36530627 eV
energy without entropy = -444.34308439 energy(sigma->0) = -444.35789898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1398763E-01 (-0.1337157E-02)
number of electron 325.9999640 magnetization
augmentation part 9.1487993 magnetization
Broyden mixing:
rms(total) = 0.22109E-01 rms(broyden)= 0.22075E-01
rms(prec ) = 0.26274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.3740 2.3740 1.1806 1.0122 1.0122 0.8184 0.6526 0.3676 0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36759.44853581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24778361
PAW double counting = 34956.57034947 -34286.99803990
entropy T*S EENTRO = -0.01873302
eigenvalues EBANDS = -2571.85263311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37929390 eV
energy without entropy = -444.36056088 energy(sigma->0) = -444.37304956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3939094E-02 (-0.5568905E-03)
number of electron 325.9999640 magnetization
augmentation part 9.1617430 magnetization
Broyden mixing:
rms(total) = 0.38987E-01 rms(broyden)= 0.38937E-01
rms(prec ) = 0.43729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
2.4677 2.4677 1.6415 0.9810 0.9810 0.9109 0.7800 0.6578 0.3664 0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36760.46646936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30821552
PAW double counting = 34923.95872753 -34254.37944810
entropy T*S EENTRO = -0.01988201
eigenvalues EBANDS = -2570.90489143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38323299 eV
energy without entropy = -444.36335099 energy(sigma->0) = -444.37660566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8496755E-03 (-0.1018153E-03)
number of electron 325.9999640 magnetization
augmentation part 9.1446514 magnetization
Broyden mixing:
rms(total) = 0.72928E-02 rms(broyden)= 0.65036E-02
rms(prec ) = 0.90419E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
2.9632 2.3444 2.0405 1.0066 1.0066 0.9516 0.8911 0.8911 0.6456 0.3659
0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36761.00094865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35526302
PAW double counting = 34923.44463602 -34253.87218751
entropy T*S EENTRO = -0.01913027
eigenvalues EBANDS = -2570.41223013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38408267 eV
energy without entropy = -444.36495240 energy(sigma->0) = -444.37770591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3242622E-02 (-0.9554416E-04)
number of electron 325.9999640 magnetization
augmentation part 9.1370422 magnetization
Broyden mixing:
rms(total) = 0.14395E-01 rms(broyden)= 0.14227E-01
rms(prec ) = 0.15746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
3.2631 2.4563 2.0332 1.0423 1.0423 1.0068 1.0068 0.9349 0.8830 0.6480
0.3661 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36761.48256881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37705355
PAW double counting = 34914.15178487 -34244.58192538
entropy T*S EENTRO = -0.01996637
eigenvalues EBANDS = -2569.95221799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38732529 eV
energy without entropy = -444.36735892 energy(sigma->0) = -444.38066983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1909958E-02 (-0.3806912E-04)
number of electron 325.9999640 magnetization
augmentation part 9.1422637 magnetization
Broyden mixing:
rms(total) = 0.45527E-02 rms(broyden)= 0.45271E-02
rms(prec ) = 0.53123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
3.4751 2.4215 2.4215 1.1335 1.1335 1.1389 1.1389 0.9394 0.9394 0.8163
0.6486 0.3661 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36761.75154277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37068726
PAW double counting = 34903.15740062 -34233.58395565
entropy T*S EENTRO = -0.01938280
eigenvalues EBANDS = -2569.68295676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38923525 eV
energy without entropy = -444.36985245 energy(sigma->0) = -444.38277432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1672907E-02 (-0.2887072E-04)
number of electron 325.9999640 magnetization
augmentation part 9.1448087 magnetization
Broyden mixing:
rms(total) = 0.21133E-02 rms(broyden)= 0.20716E-02
rms(prec ) = 0.26866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
3.5708 2.6902 2.6902 1.5469 1.0998 1.0998 1.0192 1.0192 0.9927 0.8474
0.8474 0.6481 0.3661 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36762.05361796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37509388
PAW double counting = 34908.33974858 -34238.76677110
entropy T*S EENTRO = -0.01921898
eigenvalues EBANDS = -2569.38665744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39090816 eV
energy without entropy = -444.37168918 energy(sigma->0) = -444.38450183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.9573734E-03 (-0.8140600E-05)
number of electron 325.9999640 magnetization
augmentation part 9.1440589 magnetization
Broyden mixing:
rms(total) = 0.98773E-03 rms(broyden)= 0.98479E-03
rms(prec ) = 0.13513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
5.0905 2.7282 2.4602 1.9081 1.1534 1.1534 1.0531 1.0531 0.9484 0.9484
0.9865 0.8264 0.6484 0.3661 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36762.20301614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37514456
PAW double counting = 34915.36616673 -34245.79364094
entropy T*S EENTRO = -0.01929413
eigenvalues EBANDS = -2569.23774046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39186553 eV
energy without entropy = -444.37257140 energy(sigma->0) = -444.38543415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4925883E-03 (-0.6166059E-05)
number of electron 325.9999640 magnetization
augmentation part 9.1440882 magnetization
Broyden mixing:
rms(total) = 0.84092E-03 rms(broyden)= 0.84028E-03
rms(prec ) = 0.97537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
5.5397 2.9440 2.5876 1.8221 1.8221 1.1014 1.1014 0.3661 0.3479 1.0431
1.0431 1.0363 0.6484 0.8940 0.8940 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36762.33831768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37527308
PAW double counting = 34914.64149813 -34245.06834360
entropy T*S EENTRO = -0.01929137
eigenvalues EBANDS = -2569.10369153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39235812 eV
energy without entropy = -444.37306675 energy(sigma->0) = -444.38592766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2033480E-03 (-0.2281687E-05)
number of electron 325.9999640 magnetization
augmentation part 9.1438663 magnetization
Broyden mixing:
rms(total) = 0.59644E-03 rms(broyden)= 0.59549E-03
rms(prec ) = 0.66544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
6.3226 2.9485 2.3543 2.2947 1.1012 1.1012 1.2978 1.2978 0.3661 0.3479
1.0178 1.0178 0.6483 0.9365 0.9365 0.8369 0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36762.42237998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37630571
PAW double counting = 34917.01085830 -34247.43841247
entropy T*S EENTRO = -0.01930201
eigenvalues EBANDS = -2569.02014588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39256147 eV
energy without entropy = -444.37325946 energy(sigma->0) = -444.38612746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3095749E-04 (-0.5356688E-06)
number of electron 325.9999640 magnetization
augmentation part 9.1442446 magnetization
Broyden mixing:
rms(total) = 0.10938E-02 rms(broyden)= 0.10905E-02
rms(prec ) = 0.11907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
6.7263 2.9398 2.4226 2.4226 1.4407 1.1838 1.1838 1.0343 1.0343 0.3661
0.3479 1.0668 1.0668 0.6483 0.9587 0.8734 0.8734 0.8252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36762.42571888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37510279
PAW double counting = 34915.70014810 -34246.12712496
entropy T*S EENTRO = -0.01925832
eigenvalues EBANDS = -2569.01625602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39259242 eV
energy without entropy = -444.37333410 energy(sigma->0) = -444.38617298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4559029E-04 (-0.4405301E-06)
number of electron 325.9999640 magnetization
augmentation part 9.1445018 magnetization
Broyden mixing:
rms(total) = 0.12879E-02 rms(broyden)= 0.12872E-02
rms(prec ) = 0.14089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
7.0689 3.4071 2.4299 2.4299 1.9275 1.1026 1.1026 1.1536 1.1536 0.3661
0.3479 1.0790 1.0790 0.9685 0.9685 0.9634 0.6483 0.8399 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36762.42678430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37394636
PAW double counting = 34914.44802309 -34244.87483690
entropy T*S EENTRO = -0.01924636
eigenvalues EBANDS = -2569.01425477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39263801 eV
energy without entropy = -444.37339165 energy(sigma->0) = -444.38622256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3984536E-04 (-0.2877429E-06)
number of electron 325.9999640 magnetization
augmentation part 9.1440646 magnetization
Broyden mixing:
rms(total) = 0.29113E-03 rms(broyden)= 0.27649E-03
rms(prec ) = 0.30806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
7.2607 3.3627 2.4858 2.4858 1.7466 1.1541 1.1541 1.1092 1.1092 1.3434
1.3434 0.3661 0.3479 0.9595 0.9595 1.0021 0.6483 0.8159 0.8589 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36762.44547728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37437566
PAW double counting = 34914.87621117 -34245.30341870
entropy T*S EENTRO = -0.01929495
eigenvalues EBANDS = -2568.99558862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39267786 eV
energy without entropy = -444.37338291 energy(sigma->0) = -444.38624621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1586017E-04 (-0.1810003E-06)
number of electron 325.9999640 magnetization
augmentation part 9.1438530 magnetization
Broyden mixing:
rms(total) = 0.37874E-03 rms(broyden)= 0.37240E-03
rms(prec ) = 0.41096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
7.3547 3.4397 2.6919 2.2716 1.9583 1.1765 1.1765 1.3854 1.3854 1.1142
1.1142 0.3661 0.3479 0.9696 0.9696 0.9146 0.9146 0.6483 0.9116 0.8496
0.7154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36762.45344652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37477817
PAW double counting = 34914.87388999 -34245.30102174
entropy T*S EENTRO = -0.01932040
eigenvalues EBANDS = -2568.98808808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39269372 eV
energy without entropy = -444.37337332 energy(sigma->0) = -444.38625359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.8654439E-05 (-0.5192183E-07)
number of electron 325.9999640 magnetization
augmentation part 9.1438530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22045.23864065
-Hartree energ DENC = -36762.46240738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37500542
PAW double counting = 34914.94314232 -34245.37023833
entropy T*S EENTRO = -0.01930942
eigenvalues EBANDS = -2568.97940983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39270237 eV
energy without entropy = -444.37339295 energy(sigma->0) = -444.38626590
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7403 7 -89.4608 8 -89.9361 9 -89.4612 10 -89.9293
11 -90.5425 12 -89.5643 13 -89.6069 14 -89.5712 15 -89.6468
16 -89.7224 17 -89.7259 18 -89.5739 19 -89.9285 20 -89.5833
21 -89.9372 22 -89.5868 23 -89.6396 24 -89.5896 25 -89.6043
26 -89.8662 27 -89.7147 28 -89.4380 29 -89.9368 30 -89.4578
31 -89.9277 32 -89.5682 33 -89.6062 34 -89.5679 35 -89.6447
36 -89.6694 37 -89.8408 38 -89.5961 39 -89.9245 40 -89.6041
41 -89.9340 42 -90.4902 43 -76.5679 44 -76.5933 45 -76.7297
46 -76.7355 47 -76.5157 48 -76.3594 49 -76.7328 50 -76.7321
51 -76.3008 52 -76.5361 53 -76.7275 54 -76.7326 55 -76.5667
56 -76.5200 57 -76.7353 58 -76.7268 59 -39.8047 60 -40.0385
61 -40.0701 62 -39.7459 63 -40.2300 64 -40.0680 65 -40.0396
66 -40.1267 67 -39.7144 68 -40.0432 69 -40.0679 70 -39.7345
71 -40.0675 72 -40.0358 73 -38.5627 74 -68.4223 75 -80.8049
76 -80.5288 77 -80.5476 78 -81.0179 79 -79.9503 80 -79.6749
E-fermi : -0.5608 XC(G=0): -5.5570 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.5819 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28002.35644-33462.36702 27505.18370 95.53326 -104.62605 -144.76980
Hartree 32436.91855-27192.82874 31518.44499 83.63091 -104.60625 -92.59147
E(xc) -1327.92592 -1329.50000 -1327.32425 0.09406 0.00794 -0.21172
Local -64689.72095 56377.06957-63250.12952 -192.17786 213.37050 214.26035
n-local 897.03444 907.66730 909.60390 -2.50173 1.48586 0.41013
augment -25.88732 -17.47653 -26.40772 1.27048 -0.81482 5.13311
Kinetic 4559.58441 4555.04391 4506.25472 13.88551 -5.50599 16.52143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0836900 -17.8348515 -19.8175339 -0.2653757 -0.6888043 -1.2479608
in kB -2.3490231 -13.5858265 -15.0961490 -0.2021518 -0.5247016 -0.9506431
external PRESSURE = -10.3436662 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.197E+03 -.744E+03 0.527E+02 -.238E+03 0.756E+03 -.474E+02 0.401E+02 -.122E+02 -.526E+01 0.233E-03 0.149E-02 0.536E-03
0.156E+03 -.752E+03 -.201E+03 -.165E+03 0.761E+03 0.212E+03 0.923E+01 -.868E+01 -.115E+02 0.297E-02 0.248E-03 -.291E-02
-.189E+03 -.686E+03 0.251E+03 0.199E+03 0.687E+03 -.263E+03 -.102E+02 -.203E+00 0.128E+02 -.269E-02 0.122E-02 0.376E-02
-----------------------------------------------------------------------------------------------
-.707E+02 0.332E+01 0.569E+01 0.227E-12 0.909E-12 -.114E-12 0.708E+02 -.331E+01 -.571E+01 0.826E-03 0.152E-01 0.499E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50091 7.77593 0.68500 -0.000836 0.005246 0.008364
6.50217 9.75654 4.82093 -0.009468 -0.013254 0.000740
0.75279 7.77396 2.09364 -0.004632 -0.000778 -0.005342
0.75309 9.70569 3.44721 -0.013630 -0.023473 0.002020
6.55084 13.69821 4.72370 -0.015923 -0.072392 -0.051120
0.78686 13.60434 3.33518 0.027910 0.010775 0.039597
6.51985 11.61332 0.70121 -0.019464 -0.022041 -0.006146
6.47412 5.80363 4.79104 -0.002146 0.000938 -0.001063
0.76027 11.60743 2.09133 0.019135 -0.030046 0.019296
0.72617 5.78506 3.40506 -0.000822 0.009381 -0.004131
2.57824 16.61508 5.69779 -0.015017 0.026010 -0.163342
6.50314 7.79020 6.11818 0.002659 0.003673 -0.005168
6.50860 9.71587 10.17635 0.003480 -0.033180 -0.004814
0.75687 7.80019 7.51584 -0.003365 -0.012800 -0.005898
0.76029 9.77741 8.80167 0.004451 -0.022887 0.004132
6.52261 13.60799 10.28611 0.013991 -0.011170 -0.001469
0.77412 13.70789 8.92707 -0.012696 -0.139662 0.065780
6.51429 11.75121 6.10070 -0.007900 -0.012718 0.002568
6.47412 5.78384 10.21497 0.002849 0.013683 0.004755
0.75723 11.77109 7.51295 -0.006045 0.018945 0.020188
0.72779 5.80544 8.83167 -0.000698 0.002853 0.000380
2.66752 7.77293 0.68531 0.006686 0.004179 0.004755
2.67072 9.75187 4.81671 0.005694 -0.017980 -0.022069
4.58412 7.77403 2.09213 0.003138 0.011957 0.002843
4.58813 9.70848 3.44419 0.018612 -0.016659 -0.009235
2.71616 13.64046 4.68570 0.005715 0.033528 0.037191
4.64813 13.61313 3.33579 -0.037304 0.024170 0.030325
2.67912 11.59846 0.72393 0.013923 -0.002567 -0.024058
2.64235 5.80164 4.79023 0.005401 -0.001250 -0.002611
4.60923 11.61254 2.08550 -0.016346 0.004897 0.039036
4.55786 5.78588 3.40479 0.006117 0.011287 -0.007104
2.67089 7.78923 6.11472 -0.000867 -0.023364 0.009857
2.67369 9.71232 10.17959 -0.001364 -0.016016 0.008265
4.58601 7.79276 7.51422 0.005012 -0.013538 -0.004949
4.59097 9.76212 8.80501 -0.001503 -0.012586 0.013094
2.67389 13.58525 10.31153 0.014123 -0.004594 -0.012149
4.58463 13.63198 8.94881 -0.018563 0.038474 -0.025382
2.67213 11.73225 6.10899 0.009717 0.025728 -0.008817
2.64258 5.78254 10.21613 -0.001257 0.006196 0.006202
4.59446 11.73979 7.50167 0.007716 0.013765 0.020321
4.55785 5.80292 8.83150 0.002014 -0.005757 0.002919
4.59072 16.65591 8.05548 0.095584 -0.086155 0.163100
2.72347 14.99638 5.63694 0.080117 0.007885 -0.043291
0.85237 14.93493 2.30278 -0.004133 -0.012943 0.003168
2.55956 4.50358 5.86622 -0.000359 -0.003640 0.008024
0.64195 4.47630 2.34134 0.003061 0.001889 -0.002237
2.77377 14.91099 0.50560 0.015212 -0.003918 0.013873
0.91958 15.13965 8.11508 -0.158925 0.215444 -0.065800
2.55862 4.47601 0.44475 0.000875 -0.005181 0.003357
0.64420 4.51498 7.74618 0.000417 0.000668 -0.004079
6.49998 15.05849 5.66296 0.048442 0.116436 0.018854
4.70472 14.93446 2.29366 0.003805 -0.029147 0.010625
6.39006 4.50687 5.86869 0.002652 -0.001208 0.005356
4.47482 4.47701 2.34108 0.002927 0.001250 -0.000980
6.60205 14.93722 0.48099 0.011581 -0.007452 -0.008014
4.54937 15.02800 8.06735 -0.046795 0.094028 -0.027836
6.39061 4.47738 0.44405 0.002958 0.004264 0.000492
4.47484 4.51157 7.74759 0.000688 -0.007582 -0.005102
0.08865 15.02468 1.64808 -0.011817 0.019813 -0.004341
7.15056 4.42453 6.52112 0.001449 -0.000633 -0.000033
1.40018 4.38901 1.68856 0.000509 0.001677 0.003206
2.00806 15.03196 1.15179 -0.005328 -0.007921 -0.003169
0.15834 15.74845 8.00752 0.083154 -0.098622 0.021737
7.14862 4.39113 1.09743 -0.001568 0.001302 -0.003097
1.40520 4.42831 7.09483 0.000901 0.002271 0.002727
7.20861 15.73760 5.61682 -0.082409 -0.059380 -0.005494
3.92952 15.02879 1.65155 0.002619 0.009326 0.004093
3.31959 4.41967 6.51873 0.001721 0.002480 0.000597
5.23287 4.39102 1.68791 -0.001261 0.000038 0.003034
5.83680 15.03794 1.13473 -0.011526 0.011293 0.006701
3.31670 4.39005 1.09793 0.000445 0.000416 -0.001591
5.23577 4.42760 7.09576 0.000820 -0.000378 0.001587
3.46105 18.33431 6.96063 -0.002881 -0.059544 -0.015356
3.51527 17.29062 6.92390 -0.063473 0.071566 0.001762
6.13162 17.06280 7.80229 -0.019239 -0.009110 0.002391
2.88761 17.23745 4.25766 0.074114 -0.080540 0.083120
4.29654 17.22155 9.52475 -0.004342 -0.056095 -0.123916
0.99742 16.92230 5.86710 -0.049834 0.043963 0.027659
3.39580 20.06417 7.06387 0.018003 0.030495 -0.025722
4.40984 19.86195 5.79704 0.023336 0.135973 -0.023168
-----------------------------------------------------------------------------------
total drift: 0.042431 0.025833 -0.013861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3927023749 eV
energy without entropy= -444.3733929548 energy(sigma->0) = -444.38626590
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.927 0.165 1.797
6 0.709 0.930 0.151 1.790
7 0.725 0.942 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.725 0.943 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.483 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.709 0.930 0.151 1.791
17 0.705 0.926 0.165 1.796
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.924 0.057 1.705
25 0.723 0.930 0.062 1.715
26 0.705 0.917 0.164 1.786
27 0.709 0.926 0.151 1.787
28 0.725 0.943 0.060 1.729
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.933 0.152 1.794
37 0.704 0.920 0.167 1.791
38 0.724 0.923 0.056 1.704
39 0.706 0.918 0.149 1.772
40 0.724 0.921 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.484 2.065
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 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 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.148
74 0.959 2.265 0.008 3.232
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.749 0.006 5.228
78 1.471 3.757 0.005 5.233
79 1.503 3.557 0.004 5.064
80 1.505 3.545 0.004 5.053
--------------------------------------------------
tot 61.82 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 741.156
User time (sec): 739.004
System time (sec): 2.152
Elapsed time (sec): 741.274
Maximum memory used (kb): 1595068.
Average memory used (kb): N/A
Minor page faults: 166776
Major page faults: 0
Voluntary context switches: 8744