./iterations/neb0_image01_iter14_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 11:09:04
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 0.848 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 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 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.68 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.348 0.658 0.521- 76 1.59 78 1.62 43 1.64 74 1.68
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.34 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.68 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 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 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.66 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.59 75 1.62 56 1.63 74 1.68
43 0.363 0.593 0.519- 11 1.64 26 1.66
44 0.112 0.589 0.213- 59 1.01 6 1.68
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.110 0.597 0.742- 63 0.95 17 1.68
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.66
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.018 0.622 0.739- 48 0.95
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.726 0.640- 74 1.06
74 0.472 0.684 0.633- 73 1.06 42 1.68 11 1.68
75 0.808 0.672 0.721- 42 1.62
76 0.391 0.680 0.387- 11 1.59
77 0.562 0.681 0.875- 42 1.59
78 0.143 0.671 0.538- 11 1.62
79 0.420 0.793 0.669- 80 1.65
80 0.579 0.796 0.566- 79 1.65
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)
0.847811280 0.306655000 0.063425320
0.848075070 0.385020130 0.444722020
0.097640470 0.306687870 0.193221620
0.098006370 0.382910670 0.318082270
0.853698340 0.540647180 0.434707020
0.103295940 0.537100970 0.308504590
0.849150360 0.457897710 0.065158930
0.844143650 0.228833540 0.441994280
0.099049360 0.458104460 0.193079450
0.094215590 0.228197830 0.314248090
0.348243460 0.657794120 0.520759470
0.847635530 0.307314950 0.564207570
0.849064100 0.383025440 0.938972540
0.097719560 0.307380130 0.693131240
0.098900530 0.385281590 0.811961420
0.849455860 0.536614570 0.949193430
0.097731930 0.540063410 0.823379680
0.849709770 0.463846770 0.562910380
0.844119040 0.228086640 0.942799960
0.098692250 0.463904720 0.692989240
0.094109570 0.228860370 0.815010510
0.347568940 0.306612450 0.063451180
0.348411240 0.384767700 0.444376400
0.597670410 0.306546220 0.192989930
0.598474610 0.382764260 0.317704190
0.355341760 0.538927460 0.433130620
0.605379940 0.536881870 0.307131080
0.348678110 0.457815010 0.065568240
0.344333460 0.228736690 0.441952860
0.599455350 0.457900820 0.192543650
0.594265660 0.228044220 0.313979630
0.347784230 0.307183370 0.564258240
0.348430500 0.382996800 0.939168890
0.597755710 0.307378010 0.693255900
0.598760720 0.385171470 0.812590470
0.347455800 0.536491180 0.950024280
0.597001200 0.539024880 0.824425840
0.349208200 0.463194050 0.563744670
0.343960570 0.228048130 0.942865870
0.599600810 0.463562110 0.692590600
0.594060070 0.228854190 0.815133150
0.603859050 0.658482230 0.740651790
0.363115970 0.593238550 0.518567650
0.111547140 0.589490810 0.212928500
0.333282800 0.177617690 0.541590900
0.083136440 0.176553290 0.216066470
0.360667110 0.588567060 0.045930990
0.110311530 0.596592600 0.742326900
0.333097610 0.176426270 0.041094370
0.083326830 0.177859740 0.715018400
0.842367350 0.595789860 0.517008570
0.613779490 0.588678290 0.210172040
0.833286840 0.177779990 0.541815910
0.583336360 0.176364330 0.215886710
0.862152450 0.589058590 0.044253220
0.591144290 0.594174660 0.742546060
0.833358810 0.176479950 0.041086970
0.583242250 0.177890810 0.715058820
0.011766470 0.593083290 0.152588470
0.932578600 0.174526180 0.602037800
0.182155520 0.173082230 0.155876560
0.261114300 0.593135470 0.106144330
0.018267730 0.621808110 0.738647110
0.932236490 0.173147290 0.101468880
0.182659340 0.174531290 0.654887260
0.939776410 0.620847900 0.518872020
0.512437230 0.592802890 0.151130430
0.432467670 0.174355830 0.601867590
0.682245560 0.172966270 0.155560800
0.762034470 0.593055180 0.104689440
0.432149360 0.172993800 0.101280910
0.682585510 0.174619270 0.654900330
0.458186670 0.726045750 0.640333250
0.471534370 0.684401950 0.633242060
0.807872910 0.672129750 0.721138630
0.391031250 0.680056420 0.386994120
0.561838460 0.681017670 0.874821370
0.142544380 0.670547600 0.537933500
0.420482680 0.793261480 0.668513850
0.578999680 0.795845050 0.565973630
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)
0.84781128 0.30665500 0.06342532
0.84807507 0.38502013 0.44472202
0.09764047 0.30668787 0.19322162
0.09800637 0.38291067 0.31808227
0.85369834 0.54064718 0.43470702
0.10329594 0.53710097 0.30850459
0.84915036 0.45789771 0.06515893
0.84414365 0.22883354 0.44199428
0.09904936 0.45810446 0.19307945
0.09421559 0.22819783 0.31424809
0.34824346 0.65779412 0.52075947
0.84763553 0.30731495 0.56420757
0.84906410 0.38302544 0.93897254
0.09771956 0.30738013 0.69313124
0.09890053 0.38528159 0.81196142
0.84945586 0.53661457 0.94919343
0.09773193 0.54006341 0.82337968
0.84970977 0.46384677 0.56291038
0.84411904 0.22808664 0.94279996
0.09869225 0.46390472 0.69298924
0.09410957 0.22886037 0.81501051
0.34756894 0.30661245 0.06345118
0.34841124 0.38476770 0.44437640
0.59767041 0.30654622 0.19298993
0.59847461 0.38276426 0.31770419
0.35534176 0.53892746 0.43313062
0.60537994 0.53688187 0.30713108
0.34867811 0.45781501 0.06556824
0.34433346 0.22873669 0.44195286
0.59945535 0.45790082 0.19254365
0.59426566 0.22804422 0.31397963
0.34778423 0.30718337 0.56425824
0.34843050 0.38299680 0.93916889
0.59775571 0.30737801 0.69325590
0.59876072 0.38517147 0.81259047
0.34745580 0.53649118 0.95002428
0.59700120 0.53902488 0.82442584
0.34920820 0.46319405 0.56374467
0.34396057 0.22804813 0.94286587
0.59960081 0.46356211 0.69259060
0.59406007 0.22885419 0.81513315
0.60385905 0.65848223 0.74065179
0.36311597 0.59323855 0.51856765
0.11154714 0.58949081 0.21292850
0.33328280 0.17761769 0.54159090
0.08313644 0.17655329 0.21606647
0.36066711 0.58856706 0.04593099
0.11031153 0.59659260 0.74232690
0.33309761 0.17642627 0.04109437
0.08332683 0.17785974 0.71501840
0.84236735 0.59578986 0.51700857
0.61377949 0.58867829 0.21017204
0.83328684 0.17777999 0.54181591
0.58333636 0.17636433 0.21588671
0.86215245 0.58905859 0.04425322
0.59114429 0.59417466 0.74254606
0.83335881 0.17647995 0.04108697
0.58324225 0.17789081 0.71505882
0.01176647 0.59308329 0.15258847
0.93257860 0.17452618 0.60203780
0.18215552 0.17308223 0.15587656
0.26111430 0.59313547 0.10614433
0.01826773 0.62180811 0.73864711
0.93223649 0.17314729 0.10146888
0.18265934 0.17453129 0.65488726
0.93977641 0.62084790 0.51887202
0.51243723 0.59280289 0.15113043
0.43246767 0.17435583 0.60186759
0.68224556 0.17296627 0.15556080
0.76203447 0.59305518 0.10468944
0.43214936 0.17299380 0.10128091
0.68258551 0.17461927 0.65490033
0.45818667 0.72604575 0.64033325
0.47153437 0.68440195 0.63324206
0.80787291 0.67212975 0.72113863
0.39103125 0.68005642 0.38699412
0.56183846 0.68101767 0.87482137
0.14254438 0.67054760 0.53793350
0.42048268 0.79326148 0.66851385
0.57899968 0.79584505 0.56597363
position of ions in cartesian coordinates (Angst):
6.49686262 7.76640586 0.68735668
6.49888407 9.75109682 4.81956816
0.74822869 7.76723833 2.09399293
0.75103261 9.69767221 3.44714026
6.54197575 13.69253861 4.71103300
0.79156712 13.60272659 3.34334445
6.50712412 11.59680898 0.70614427
6.46875720 5.79548400 4.79000693
0.75902515 11.60204517 2.09245220
0.72198349 5.77938388 3.40558826
2.66862446 16.65942544 5.64360577
6.49551583 7.78311989 6.11446413
6.50646310 9.70057890 10.17588955
0.74883476 7.78477065 7.51164346
0.75788465 9.75771860 8.79943702
6.50946520 13.59040792 10.28665599
0.74892955 13.67775393 8.92317967
6.51141094 11.74747607 6.10040614
6.46856862 5.77656786 10.21736829
0.75628858 11.74894372 7.51010457
0.72117105 5.79616350 8.83248080
2.66345554 7.76532823 0.68763693
2.66991017 9.74470372 4.81582258
4.58000812 7.76365088 2.09148205
4.58617078 9.69396420 3.44304291
2.72301944 13.64898464 4.69394914
4.63908702 13.59717762 3.32845937
2.67195522 11.59471451 0.71058006
2.63866174 5.79303116 4.78955805
4.59368629 11.59688775 2.08664560
4.55391718 5.77549352 3.40267889
2.66510533 7.77978747 6.11501325
2.67005776 9.69985356 10.17801744
4.58066178 7.78471696 7.51299443
4.58836327 9.75492968 8.80625420
2.66258854 13.58728292 10.29566013
4.57487990 13.65145192 8.93451718
2.67601736 11.73094515 6.10944756
2.63580424 5.77559255 10.21808258
4.59480097 11.74026671 7.50578441
4.55234172 5.79600699 8.83380988
4.62743229 16.67685265 8.02663602
2.78259399 15.02447817 5.61985245
0.85479689 14.92956215 2.30756152
2.55397942 4.49838114 5.86936140
0.63708285 4.47142393 2.34156851
2.76382813 14.90616707 0.49776608
0.84532829 15.10942351 8.04478962
2.55256030 4.46820700 0.44535037
0.63854183 4.50451135 7.74884031
6.45514524 15.08909315 5.60295630
4.70345361 14.90898411 2.27768904
6.38556038 4.50249158 5.87179989
4.47016486 4.46663829 2.33962041
6.60676044 14.91861566 0.47958365
4.52999781 15.04818627 8.04716471
6.38611190 4.46956651 0.44527018
4.46944369 4.50529823 7.74927835
0.09016764 15.02054602 1.65364092
7.14644307 4.42008494 6.52444017
1.39587597 4.38351517 1.68927481
2.00094499 15.02186754 1.15031370
0.13998744 15.74803656 8.00491078
7.14382145 4.38516290 1.09964463
1.39973679 4.42021436 7.09718351
7.20160061 15.72371808 5.62315099
3.92685774 15.01344455 1.63783976
3.31404300 4.41577062 6.52259556
5.22811595 4.38057835 1.68585284
5.83954635 15.01983410 1.13454668
3.31160376 4.38127558 1.09760755
5.23072102 4.42244256 7.09732515
3.51113027 18.38797987 6.93945792
3.61341503 17.33330067 6.86260885
6.19081090 17.02249247 7.81516683
2.99651157 17.22324490 4.19395590
4.30542430 17.24758971 9.48066664
1.09233184 16.98242263 5.82972520
3.22220083 20.09029889 7.24485841
4.43693245 20.15573091 6.13360338
--------------------------------------------------------------------------------------------------------
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 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2362
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087731E+04 (-0.1160596E+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 = 21699.93494915
-Hartree energ DENC = -35884.48181840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62877712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00210143
eigenvalues EBANDS = -537.44015734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.73120484 eV
energy without entropy = 2087.72910341 energy(sigma->0) = 2087.73050437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2228986E+04 (-0.2141417E+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 = 21699.93494915
-Hartree energ DENC = -35884.48181840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62877712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00656879
eigenvalues EBANDS = -2766.43079939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25496984 eV
energy without entropy = -141.26153864 energy(sigma->0) = -141.25715944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3206494E+03 (-0.3166786E+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 = 21699.93494915
-Hartree energ DENC = -35884.48181840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62877712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02749574
eigenvalues EBANDS = -3087.04608685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.90432184 eV
energy without entropy = -461.87682610 energy(sigma->0) = -461.89515659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1373772E+02 (-0.1358160E+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 = 21699.93494915
-Hartree energ DENC = -35884.48181840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62877712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02836973
eigenvalues EBANDS = -3100.78293562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.64204459 eV
energy without entropy = -475.61367487 energy(sigma->0) = -475.63258802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2092
total energy-change (2. order) :-0.4662647E+00 (-0.4659419E+00)
number of electron 325.9999797 magnetization
augmentation part 12.3508679 magnetization
Broyden mixing:
rms(total) = 0.43357E+01 rms(broyden)= 0.43326E+01
rms(prec ) = 0.45416E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -35884.48181840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.62877712
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02873054
eigenvalues EBANDS = -3101.24883947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.10830926 eV
energy without entropy = -476.07957872 energy(sigma->0) = -476.09873241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1912965E+02 (-0.1954432E+02)
number of electron 325.9999829 magnetization
augmentation part 7.8794801 magnetization
Broyden mixing:
rms(total) = 0.41139E+01 rms(broyden)= 0.41119E+01
rms(prec ) = 0.45140E+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 = 21699.93494915
-Hartree energ DENC = -36268.88837505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.97598717
PAW double counting = 19950.70074415 -19282.32002189
entropy T*S EENTRO = 0.02074308
eigenvalues EBANDS = -2718.28455852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.97865770 eV
energy without entropy = -456.99940078 energy(sigma->0) = -456.98557206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.4776463E+01 (-0.4233648E+01)
number of electron 325.9999835 magnetization
augmentation part 9.6019217 magnetization
Broyden mixing:
rms(total) = 0.21980E+01 rms(broyden)= 0.21954E+01
rms(prec ) = 0.23383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
1.1592 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36312.06503130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36525921
PAW double counting = 23562.45204508 -22892.03580289
entropy T*S EENTRO = -0.02318996
eigenvalues EBANDS = -2670.71229851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.20219501 eV
energy without entropy = -452.17900506 energy(sigma->0) = -452.19446503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6789009E+01 (-0.9905939E+00)
number of electron 325.9999827 magnetization
augmentation part 9.2908061 magnetization
Broyden mixing:
rms(total) = 0.10532E+01 rms(broyden)= 0.10494E+01
rms(prec ) = 0.10975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
1.5608 0.9374 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36355.25046808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19750479
PAW double counting = 29044.52704803 -28375.05433083
entropy T*S EENTRO = -0.06674512
eigenvalues EBANDS = -2624.58301858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41318644 eV
energy without entropy = -445.34644132 energy(sigma->0) = -445.39093807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3309694E+00 (-0.6152745E+00)
number of electron 325.9999809 magnetization
augmentation part 8.9699582 magnetization
Broyden mixing:
rms(total) = 0.90377E+00 rms(broyden)= 0.89812E+00
rms(prec ) = 0.93507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
1.6223 0.3942 0.9322 0.6356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36382.00950011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14779326
PAW double counting = 33024.96186517 -32355.89890983
entropy T*S EENTRO = 0.00338406
eigenvalues EBANDS = -2601.10367297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08221708 eV
energy without entropy = -445.08560113 energy(sigma->0) = -445.08334510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7022268E+00 (-0.7620489E-01)
number of electron 325.9999818 magnetization
augmentation part 9.0456596 magnetization
Broyden mixing:
rms(total) = 0.47770E+00 rms(broyden)= 0.47688E+00
rms(prec ) = 0.49515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
2.0512 1.5718 1.0244 0.3874 0.5482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36393.19816403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.01392308
PAW double counting = 33770.80680057 -33101.57067566
entropy T*S EENTRO = -0.02222565
eigenvalues EBANDS = -2590.22647192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37999026 eV
energy without entropy = -444.35776460 energy(sigma->0) = -444.37258171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1140161E+01 (-0.9101949E+00)
number of electron 325.9999834 magnetization
augmentation part 9.7085576 magnetization
Broyden mixing:
rms(total) = 0.12721E+01 rms(broyden)= 0.12627E+01
rms(prec ) = 0.14014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
2.2081 1.0291 1.0291 0.5075 0.5075 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36413.90554071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43840100
PAW double counting = 34760.46820954 -34090.85707967
entropy T*S EENTRO = -0.00623661
eigenvalues EBANDS = -2572.47472816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52015126 eV
energy without entropy = -445.51391465 energy(sigma->0) = -445.51807239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1315763E+01 (-0.4240236E-01)
number of electron 325.9999819 magnetization
augmentation part 9.1235774 magnetization
Broyden mixing:
rms(total) = 0.16245E+00 rms(broyden)= 0.12135E+00
rms(prec ) = 0.12701E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
2.3452 1.4434 0.8849 0.8849 0.5679 0.4136 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36409.69664416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93411285
PAW double counting = 35039.16525848 -34369.76529004
entropy T*S EENTRO = -0.02502539
eigenvalues EBANDS = -2575.63362350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20438841 eV
energy without entropy = -444.17936302 energy(sigma->0) = -444.19604661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1483423E+00 (-0.7545566E-02)
number of electron 325.9999819 magnetization
augmentation part 9.1356170 magnetization
Broyden mixing:
rms(total) = 0.49719E-01 rms(broyden)= 0.47259E-01
rms(prec ) = 0.50901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.3545 2.3545 0.9648 0.9648 0.8619 0.5597 0.4119 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36412.29127212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09684591
PAW double counting = 35086.16748186 -34416.69005082
entropy T*S EENTRO = -0.01884754
eigenvalues EBANDS = -2573.43371134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35273070 eV
energy without entropy = -444.33388316 energy(sigma->0) = -444.34644819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.9925267E-02 (-0.2214155E-02)
number of electron 325.9999820 magnetization
augmentation part 9.1635898 magnetization
Broyden mixing:
rms(total) = 0.44225E-01 rms(broyden)= 0.44201E-01
rms(prec ) = 0.50598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.4118 2.4118 0.9590 0.9590 1.0319 0.8971 0.5608 0.4140 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36412.34169362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08655867
PAW double counting = 34898.85006806 -34229.26738493
entropy T*S EENTRO = -0.02150506
eigenvalues EBANDS = -2573.48552242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36265597 eV
energy without entropy = -444.34115090 energy(sigma->0) = -444.35548761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1971730E-02 (-0.1052730E-02)
number of electron 325.9999819 magnetization
augmentation part 9.1576258 magnetization
Broyden mixing:
rms(total) = 0.36072E-01 rms(broyden)= 0.36051E-01
rms(prec ) = 0.40330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.5395 2.5395 1.1460 0.9992 0.7825 0.7825 0.3092 0.4147 0.5744 0.5744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36413.20353473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16669810
PAW double counting = 34898.12106346 -34228.53169732
entropy T*S EENTRO = -0.02012231
eigenvalues EBANDS = -2572.71385825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36462770 eV
energy without entropy = -444.34450539 energy(sigma->0) = -444.35792026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1107166E-02 (-0.1214671E-03)
number of electron 325.9999819 magnetization
augmentation part 9.1465251 magnetization
Broyden mixing:
rms(total) = 0.12099E-01 rms(broyden)= 0.11710E-01
rms(prec ) = 0.14242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
2.7353 2.5427 1.2722 0.9287 0.9287 0.9089 0.8144 0.8144 0.5605 0.4140
0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36413.27601799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17990414
PAW double counting = 34871.11333399 -34201.52078955
entropy T*S EENTRO = -0.01879289
eigenvalues EBANDS = -2572.66019592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36573486 eV
energy without entropy = -444.34694197 energy(sigma->0) = -444.35947057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2634273E-02 (-0.1443561E-03)
number of electron 325.9999819 magnetization
augmentation part 9.1424771 magnetization
Broyden mixing:
rms(total) = 0.55153E-02 rms(broyden)= 0.54177E-02
rms(prec ) = 0.74989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.8437 2.6424 1.4529 1.0801 1.0801 1.0229 0.7933 0.7933 0.7068 0.5632
0.4142 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36413.83667777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21204294
PAW double counting = 34857.87618061 -34188.28695653
entropy T*S EENTRO = -0.01879876
eigenvalues EBANDS = -2572.13098297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36836914 eV
energy without entropy = -444.34957037 energy(sigma->0) = -444.36210288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2043394E-02 (-0.8336515E-04)
number of electron 325.9999819 magnetization
augmentation part 9.1385770 magnetization
Broyden mixing:
rms(total) = 0.13971E-01 rms(broyden)= 0.13896E-01
rms(prec ) = 0.15363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
2.9208 2.5678 2.0957 1.0888 1.0888 1.0832 1.0832 0.8207 0.8207 0.3090
0.4141 0.5626 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36414.05309832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21974173
PAW double counting = 34849.86619215 -34180.28061478
entropy T*S EENTRO = -0.01928411
eigenvalues EBANDS = -2571.92017256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37041253 eV
energy without entropy = -444.35112842 energy(sigma->0) = -444.36398449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2061129E-02 (-0.4368104E-04)
number of electron 325.9999819 magnetization
augmentation part 9.1448453 magnetization
Broyden mixing:
rms(total) = 0.32186E-02 rms(broyden)= 0.30292E-02
rms(prec ) = 0.43196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
3.2178 2.5099 2.1666 1.1512 1.1512 1.0882 1.0882 0.3090 0.4141 0.8910
0.7905 0.7905 0.5623 0.6811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36414.51631834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22595745
PAW double counting = 34853.34016622 -34183.75958135
entropy T*S EENTRO = -0.01872730
eigenvalues EBANDS = -2571.46079368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37247366 eV
energy without entropy = -444.35374636 energy(sigma->0) = -444.36623123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8668723E-03 (-0.1913779E-04)
number of electron 325.9999819 magnetization
augmentation part 9.1442493 magnetization
Broyden mixing:
rms(total) = 0.39116E-02 rms(broyden)= 0.39015E-02
rms(prec ) = 0.44233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
3.0753 2.3360 2.3360 1.2529 1.2529 1.0816 1.0816 0.9978 0.8259 0.8259
0.8797 0.3090 0.4141 0.5633 0.5902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36414.61583172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22959715
PAW double counting = 34855.30330048 -34185.72284733
entropy T*S EENTRO = -0.01884410
eigenvalues EBANDS = -2571.36553836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37334053 eV
energy without entropy = -444.35449643 energy(sigma->0) = -444.36705916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5004812E-03 (-0.6983522E-05)
number of electron 325.9999819 magnetization
augmentation part 9.1441459 magnetization
Broyden mixing:
rms(total) = 0.21366E-02 rms(broyden)= 0.21353E-02
rms(prec ) = 0.27105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
4.2590 2.5563 2.5563 1.2519 1.2519 1.1349 1.1349 1.0658 1.0658 0.9417
0.8215 0.8215 0.3090 0.4141 0.5628 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36414.71816072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23276366
PAW double counting = 34860.67846304 -34191.09843048
entropy T*S EENTRO = -0.01881201
eigenvalues EBANDS = -2571.26648786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37384101 eV
energy without entropy = -444.35502900 energy(sigma->0) = -444.36757034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1292349E-02 (-0.2133484E-04)
number of electron 325.9999819 magnetization
augmentation part 9.1447906 magnetization
Broyden mixing:
rms(total) = 0.16929E-02 rms(broyden)= 0.16873E-02
rms(prec ) = 0.19056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
5.1745 2.5968 2.4777 1.6148 1.1540 1.1540 1.2659 1.2659 0.9487 0.9487
0.8817 0.8052 0.8052 0.3090 0.4141 0.5629 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36414.95610032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23418565
PAW double counting = 34862.68598352 -34193.10558567
entropy T*S EENTRO = -0.01877178
eigenvalues EBANDS = -2571.03166811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37513336 eV
energy without entropy = -444.35636158 energy(sigma->0) = -444.36887610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2336767E-03 (-0.6309501E-05)
number of electron 325.9999819 magnetization
augmentation part 9.1454294 magnetization
Broyden mixing:
rms(total) = 0.20519E-02 rms(broyden)= 0.20490E-02
rms(prec ) = 0.22920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
5.8386 2.9068 2.3784 2.0588 1.1676 1.1676 1.2422 1.2422 1.0233 1.0233
0.3090 0.4141 0.8075 0.8075 0.9006 0.7750 0.5629 0.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36414.97364322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23033022
PAW double counting = 34860.93818128 -34191.35696400
entropy T*S EENTRO = -0.01875596
eigenvalues EBANDS = -2571.01133871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37536704 eV
energy without entropy = -444.35661108 energy(sigma->0) = -444.36911505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1426257E-03 (-0.1849556E-05)
number of electron 325.9999819 magnetization
augmentation part 9.1452653 magnetization
Broyden mixing:
rms(total) = 0.16057E-02 rms(broyden)= 0.16048E-02
rms(prec ) = 0.17529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
6.2260 3.0137 2.3496 2.1158 1.4155 1.4155 1.1105 1.1105 1.1615 1.0297
1.0297 0.3090 0.4141 0.8084 0.8084 0.8356 0.8356 0.5629 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36414.97868696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22925664
PAW double counting = 34862.03212853 -34192.45051266
entropy T*S EENTRO = -0.01877265
eigenvalues EBANDS = -2571.00574594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37550966 eV
energy without entropy = -444.35673702 energy(sigma->0) = -444.36925211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.6358066E-04 (-0.5403964E-06)
number of electron 325.9999819 magnetization
augmentation part 9.1448763 magnetization
Broyden mixing:
rms(total) = 0.71950E-03 rms(broyden)= 0.71343E-03
rms(prec ) = 0.77340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
6.9480 3.3115 2.3682 2.2609 1.7585 1.1292 1.1292 1.2590 1.2590 1.0873
1.0873 0.3090 0.4141 0.9276 0.9276 0.8059 0.8059 0.8436 0.5629 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36414.98559099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22930574
PAW double counting = 34861.82595735 -34192.24421082
entropy T*S EENTRO = -0.01879800
eigenvalues EBANDS = -2570.99905987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37557324 eV
energy without entropy = -444.35677524 energy(sigma->0) = -444.36930724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4885565E-04 (-0.9214278E-06)
number of electron 325.9999819 magnetization
augmentation part 9.1445199 magnetization
Broyden mixing:
rms(total) = 0.28680E-03 rms(broyden)= 0.27492E-03
rms(prec ) = 0.31360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
7.0149 3.2953 2.5237 2.1943 1.6848 1.4337 1.4337 1.1210 1.1210 1.0638
1.0638 0.3090 0.4141 0.9317 0.9317 0.8039 0.8039 0.8095 0.5629 0.6117
0.7249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36414.99954975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22983739
PAW double counting = 34862.15606638 -34192.57441697
entropy T*S EENTRO = -0.01881835
eigenvalues EBANDS = -2570.98556416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37562210 eV
energy without entropy = -444.35680375 energy(sigma->0) = -444.36934932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9828316E-05 (-0.2206113E-06)
number of electron 325.9999819 magnetization
augmentation part 9.1445199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21699.93494915
-Hartree energ DENC = -36415.00549133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22999977
PAW double counting = 34862.28741061 -34192.70577485
entropy T*S EENTRO = -0.01881440
eigenvalues EBANDS = -2570.97978508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37563193 eV
energy without entropy = -444.35681753 energy(sigma->0) = -444.36936046
--------------------------------------------------------------------------------------------------------
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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16 -89.7387 17 -89.7572 18 -89.5960 19 -89.9435 20 -89.6043
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26 -89.8814 27 -89.7203 28 -89.4644 29 -89.9545 30 -89.4662
31 -89.9463 32 -89.5866 33 -89.6236 34 -89.5879 35 -89.6685
36 -89.7061 37 -89.8732 38 -89.6246 39 -89.9434 40 -89.6249
41 -89.9526 42 -90.4904 43 -76.4938 44 -76.6154 45 -76.7446
46 -76.7503 47 -76.5365 48 -76.2311 49 -76.7497 50 -76.7462
51 -76.3080 52 -76.5646 53 -76.7433 54 -76.7477 55 -76.5657
56 -76.4990 57 -76.7492 58 -76.7432 59 -39.8249 60 -40.0477
61 -40.0824 62 -39.7510 63 -40.4601 64 -40.0785 65 -40.0530
66 -40.1763 67 -39.7343 68 -40.0528 69 -40.0779 70 -39.7156
71 -40.0814 72 -40.0484 73 -38.4455 74 -68.4518 75 -80.8469
76 -80.6615 77 -80.5912 78 -80.9020 79 -79.8648 80 -79.6079
E-fermi : -0.5872 XC(G=0): -5.5620 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27708.37686-33096.36394 27087.85644 43.97184 -44.22693 -150.68540
Hartree 32119.51331-26821.62497 31117.18027 41.08807 -46.49701 -97.56326
E(xc) -1327.74393 -1329.31835 -1327.22758 0.02421 0.03679 -0.20011
Local -64069.62963 55638.07720-62437.67739 -95.58634 91.44247 224.49750
n-local 898.36584 906.34515 908.46886 -1.19677 0.17736 0.02276
augment -27.46962 -17.24755 -25.01517 0.40509 0.17913 5.34122
Kinetic 4551.50906 4555.14761 4511.93653 10.24956 -1.13619 17.46684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5214648 -20.4282057 -19.9213789 -1.0443483 -0.0243833 -1.1204462
in kB -1.9207439 -15.5613327 -15.1752537 -0.7955398 -0.0185741 -0.8535080
external PRESSURE = -10.8857768 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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0.204E+03 -.743E+03 0.550E+02 -.245E+03 0.755E+03 -.492E+02 0.408E+02 -.119E+02 -.586E+01 0.577E-03 0.120E-02 0.729E-03
0.193E+03 -.699E+03 -.188E+03 -.204E+03 0.705E+03 0.198E+03 0.114E+02 -.607E+01 -.106E+02 0.300E-02 0.627E-03 -.143E-02
-.203E+03 -.680E+03 0.204E+03 0.214E+03 0.683E+03 -.214E+03 -.115E+02 -.297E+01 0.105E+02 -.269E-02 0.270E-03 0.259E-02
-----------------------------------------------------------------------------------------------
-.767E+02 -.161E+01 0.150E+01 -.568E-13 0.296E-11 -.568E-13 0.767E+02 0.157E+01 -.152E+01 -.201E-02 -.138E-02 0.169E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49686 7.76641 0.68736 -0.000042 -0.000466 -0.004048
6.49888 9.75110 4.81957 -0.000418 -0.001292 0.003488
0.74823 7.76724 2.09399 0.000798 -0.001369 0.005001
0.75103 9.69767 3.44714 -0.001475 -0.002131 -0.001597
6.54198 13.69254 4.71103 -0.012545 0.043117 0.035377
0.79157 13.60273 3.34334 0.003499 -0.022268 0.029988
6.50712 11.59681 0.70614 0.001955 -0.000271 -0.011048
6.46876 5.79548 4.79001 0.003948 0.004793 -0.004484
0.75903 11.60205 2.09245 0.000136 0.006225 0.003768
0.72198 5.77938 3.40559 0.000319 0.003909 0.003294
2.66862 16.65943 5.64361 -0.282222 -0.525047 0.141845
6.49552 7.78312 6.11446 0.001790 -0.003647 -0.004278
6.50646 9.70058 10.17589 -0.000296 -0.001701 0.003651
0.74883 7.78477 7.51164 0.001767 -0.003818 0.000209
0.75788 9.75772 8.79944 0.000242 -0.008796 0.004942
6.50947 13.59041 10.28666 -0.035418 -0.006102 -0.007354
0.74893 13.67775 8.92318 0.031534 0.613473 -0.393345
6.51141 11.74748 6.10041 -0.002630 0.006946 -0.004570
6.46857 5.77657 10.21737 0.001217 0.004474 -0.006643
0.75629 11.74894 7.51010 -0.003360 0.010864 0.013391
0.72117 5.79616 8.83248 0.002894 0.002439 0.002663
2.66346 7.76533 0.68764 -0.000647 -0.001438 -0.005689
2.66991 9.74470 4.81582 -0.002809 0.003625 0.005746
4.58001 7.76365 2.09148 0.002301 -0.002080 0.004316
4.58617 9.69396 3.44304 -0.001547 -0.003575 0.003129
2.72302 13.64898 4.69395 0.019644 0.156490 0.093654
4.63909 13.59718 3.32846 -0.012393 -0.020826 0.023023
2.67196 11.59471 0.71058 -0.003021 0.000012 -0.004566
2.63866 5.79303 4.78956 0.001782 0.005932 -0.003364
4.59369 11.59689 2.08665 0.007025 -0.003448 -0.008596
4.55392 5.77549 3.40268 0.001413 0.006931 0.004002
2.66511 7.77979 6.11501 0.002413 -0.002477 -0.007170
2.67006 9.69985 10.17802 -0.001007 -0.000023 0.005358
4.58066 7.78472 7.51299 0.000722 -0.001639 0.006744
4.58836 9.75493 8.80625 0.000135 0.002719 -0.006582
2.66259 13.58728 10.29566 0.012714 0.003835 -0.005081
4.57488 13.65145 8.93452 -0.017560 0.093798 -0.071989
2.67602 11.73095 6.10945 -0.002384 0.025886 -0.008921
2.63580 5.77559 10.21808 0.002997 0.003687 -0.006774
4.59480 11.74027 7.50578 0.002278 0.011042 0.024365
4.55234 5.79601 8.83381 -0.000685 0.002785 0.004086
4.62743 16.67685 8.02664 0.240820 -0.320813 0.145895
2.78259 15.02448 5.61985 0.027092 0.139580 -0.111868
0.85480 14.92956 2.30756 -0.010688 0.023020 -0.026109
2.55398 4.49838 5.86936 0.007443 -0.003011 0.008759
0.63708 4.47142 2.34157 0.006419 -0.004359 -0.009981
2.76383 14.90617 0.49777 -0.020384 0.009325 0.038085
0.84533 15.10942 8.04479 1.025989 -1.430569 0.345029
2.55256 4.46821 0.44535 0.005147 -0.003947 0.007936
0.63854 4.50451 7.74884 0.006372 -0.003939 -0.009081
6.45515 15.08909 5.60296 0.026032 -0.011921 -0.033248
4.70345 14.90898 2.27769 -0.021418 0.025850 -0.020538
6.38556 4.50249 5.87180 0.006603 -0.003539 0.007653
4.47016 4.46664 2.33962 0.005722 -0.000304 -0.006622
6.60676 14.91862 0.47958 -0.033664 0.023803 0.054467
4.53000 15.04819 8.04716 0.012555 -0.027211 0.069489
6.38611 4.46957 0.44527 0.005604 -0.002217 0.007579
4.46944 4.50530 7.74928 0.006918 -0.005372 -0.008774
0.09017 15.02055 1.65364 0.006661 -0.001605 0.007153
7.14644 4.42008 6.52444 -0.003948 -0.001964 -0.006214
1.39588 4.38352 1.68927 -0.003414 -0.000634 0.003067
2.00094 15.02187 1.15031 0.026454 -0.003915 -0.024538
0.13999 15.74804 8.00491 -1.036144 0.794160 0.037514
7.14382 4.38516 1.09964 -0.002811 -0.000958 -0.006255
1.39974 4.42021 7.09718 -0.003066 -0.002040 0.003654
7.20160 15.72372 5.62315 -0.023228 -0.026605 -0.014048
3.92686 15.01344 1.63784 0.016805 -0.003619 0.021130
3.31404 4.41577 6.52260 -0.001726 -0.000298 -0.005558
5.22812 4.38058 1.68585 -0.003424 0.000480 0.006552
5.83955 15.01983 1.13455 0.030802 0.005125 -0.027664
3.31160 4.38128 1.09761 -0.003319 -0.000620 -0.003715
5.23072 4.42244 7.09733 -0.002778 -0.002720 0.004622
3.51113 18.38798 6.93946 0.065525 -0.561410 -0.023405
3.61342 17.33330 6.86261 -0.225165 0.747565 -0.097352
6.19081 17.02249 7.81517 -0.022577 0.026276 0.011413
2.99651 17.22324 4.19396 0.094607 0.097216 -0.162398
4.30542 17.24759 9.48067 -0.016828 0.049804 0.054696
1.09233 16.98242 5.82973 0.050269 0.043620 -0.053528
3.22220 20.09030 7.24486 0.122122 -0.026144 -0.125239
4.43693 20.15573 6.13360 -0.084440 0.063343 0.085501
-----------------------------------------------------------------------------------
total drift: -0.028137 -0.042435 -0.017508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3756319289 eV
energy without entropy= -444.3568175300 energy(sigma->0) = -444.36936046
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.162 1.791
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.953 0.482 2.063
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.924 0.061 1.708
16 0.709 0.930 0.152 1.791
17 0.704 0.915 0.153 1.772
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.725 0.919 0.056 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.915 0.163 1.782
27 0.709 0.929 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 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 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.930 0.152 1.791
37 0.704 0.916 0.165 1.784
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.149 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.958 0.488 2.074
43 1.236 2.968 0.005 4.209
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.243 2.948 0.010 4.202
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.939 0.010 4.194
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.189
56 1.235 2.974 0.005 4.214
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 0.155 0.007 0.000 0.162
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
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 0.139 0.004 0.000 0.143
74 0.959 2.262 0.008 3.228
75 1.472 3.754 0.005 5.231
76 1.474 3.752 0.006 5.232
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.230
79 1.503 3.556 0.004 5.062
80 1.505 3.544 0.003 5.052
--------------------------------------------------
tot 61.82 110.38 5.00 177.19
total amount of memory used by VASP MPI-rank0 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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): 773.353
User time (sec): 771.661
System time (sec): 1.692
Elapsed time (sec): 773.553
Maximum memory used (kb): 1591220.
Average memory used (kb): N/A
Minor page faults: 170047
Major page faults: 0
Voluntary context switches: 8887