./iterations/neb0_image01_iter42_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 17:39:00
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 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.65 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.68 5 2.35 26 2.35 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
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 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.522- 76 1.60 78 1.62 43 1.63 74 1.69
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 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.62 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.37 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- 18 2.37 38 2.37 15 2.38 17 2.40
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.37 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 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 30 2.35 5 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 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 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 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 40 2.37 23 2.37 20 2.37 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 38 2.37 35 2.37 18 2.37 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 1.60 75 1.61 56 1.63 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.68
45 0.334 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 0.115 0.595 0.743- 63 1.03 17 1.62
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.65
52 0.613 0.589 0.211- 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 0.592 0.593 0.743- 42 1.63 37 1.64
57 0.834 0.177 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 0.262 0.593 0.106- 47 1.01
63 0.012 0.622 0.741- 48 1.03
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 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 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 0.725 0.640- 74 1.04
74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.722- 42 1.61
76 0.390 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.536- 11 1.62
79 0.424 0.794 0.666- 80 1.64
80 0.580 0.796 0.563- 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)
0.847906680 0.306669810 0.063470020
0.848086500 0.385068190 0.444838540
0.097745470 0.306705830 0.193172160
0.097993290 0.383002370 0.318067180
0.853409060 0.540783490 0.435157020
0.103042230 0.537232930 0.308789670
0.849729740 0.458258620 0.064598160
0.844335120 0.228863210 0.442009590
0.099145370 0.458312510 0.193193670
0.094382430 0.228206120 0.314166930
0.345093910 0.656952680 0.521513930
0.847820830 0.307331290 0.564285560
0.849062900 0.383089950 0.939028770
0.097994210 0.307444360 0.693052590
0.098996110 0.385386240 0.812104990
0.850145020 0.537048510 0.948638010
0.098998920 0.541191260 0.821765750
0.849771080 0.463916250 0.563429280
0.844291040 0.228118620 0.942744060
0.098698540 0.464176110 0.693120480
0.094325720 0.228867290 0.814931460
0.347740910 0.306628010 0.063544940
0.348207720 0.385064180 0.444652940
0.597766350 0.306580180 0.192990610
0.598351540 0.382859460 0.317757280
0.355465150 0.538787520 0.432655420
0.605623660 0.536884100 0.307026140
0.348615210 0.457911410 0.065670610
0.344490030 0.228805800 0.441976200
0.599929840 0.458037630 0.192213870
0.594421200 0.228122950 0.314036940
0.348105550 0.307317290 0.564192210
0.348517300 0.383042080 0.939282550
0.597930190 0.307444640 0.693315040
0.598713920 0.385227220 0.812624530
0.347270470 0.536560600 0.950427420
0.596842920 0.538807110 0.824858670
0.348979780 0.463499890 0.564117850
0.344164510 0.228062370 0.942831090
0.599441560 0.463530620 0.692435220
0.594243670 0.228867050 0.815043620
0.604072930 0.657620910 0.741204730
0.362675420 0.592809310 0.517991940
0.111366250 0.589580080 0.213090420
0.333582130 0.177659060 0.541541320
0.083359910 0.176553750 0.216015370
0.360963620 0.588578600 0.046107600
0.114756290 0.595427790 0.742866890
0.333306140 0.176442370 0.041056360
0.083549040 0.177861060 0.714952100
0.842915370 0.595550650 0.517596100
0.613477280 0.588951010 0.210876980
0.833478860 0.177773950 0.541720050
0.583486250 0.176440980 0.215965810
0.861608970 0.589278760 0.044310070
0.592197600 0.593478590 0.743156010
0.833526990 0.176519460 0.041014620
0.583489490 0.177877250 0.715036790
0.011647040 0.592993180 0.152792590
0.932774850 0.174520610 0.601883790
0.182339050 0.173115870 0.155819150
0.261513610 0.593169630 0.106063390
0.012357280 0.621748330 0.741157490
0.932449500 0.173181660 0.101302160
0.182893360 0.174543560 0.654853740
0.939915620 0.620923630 0.517747010
0.512406770 0.592855990 0.151764900
0.432811680 0.174392720 0.601742950
0.682432590 0.173055250 0.155727540
0.761903030 0.593302600 0.104716210
0.432305610 0.173048980 0.101258540
0.682844380 0.174607590 0.654928920
0.457749450 0.724678440 0.640115620
0.467433220 0.683638990 0.634965830
0.806552650 0.672249500 0.721704960
0.390340000 0.680446020 0.388042460
0.562460190 0.681172890 0.874605620
0.139917270 0.670578430 0.536000460
0.423623050 0.793621060 0.666023650
0.579764320 0.795520080 0.562800240
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)
0.84790668 0.30666981 0.06347002
0.84808650 0.38506819 0.44483854
0.09774547 0.30670583 0.19317216
0.09799329 0.38300237 0.31806718
0.85340906 0.54078349 0.43515702
0.10304223 0.53723293 0.30878967
0.84972974 0.45825862 0.06459816
0.84433512 0.22886321 0.44200959
0.09914537 0.45831251 0.19319367
0.09438243 0.22820612 0.31416693
0.34509391 0.65695268 0.52151393
0.84782083 0.30733129 0.56428556
0.84906290 0.38308995 0.93902877
0.09799421 0.30744436 0.69305259
0.09899611 0.38538624 0.81210499
0.85014502 0.53704851 0.94863801
0.09899892 0.54119126 0.82176575
0.84977108 0.46391625 0.56342928
0.84429104 0.22811862 0.94274406
0.09869854 0.46417611 0.69312048
0.09432572 0.22886729 0.81493146
0.34774091 0.30662801 0.06354494
0.34820772 0.38506418 0.44465294
0.59776635 0.30658018 0.19299061
0.59835154 0.38285946 0.31775728
0.35546515 0.53878752 0.43265542
0.60562366 0.53688410 0.30702614
0.34861521 0.45791141 0.06567061
0.34449003 0.22880580 0.44197620
0.59992984 0.45803763 0.19221387
0.59442120 0.22812295 0.31403694
0.34810555 0.30731729 0.56419221
0.34851730 0.38304208 0.93928255
0.59793019 0.30744464 0.69331504
0.59871392 0.38522722 0.81262453
0.34727047 0.53656060 0.95042742
0.59684292 0.53880711 0.82485867
0.34897978 0.46349989 0.56411785
0.34416451 0.22806237 0.94283109
0.59944156 0.46353062 0.69243522
0.59424367 0.22886705 0.81504362
0.60407293 0.65762091 0.74120473
0.36267542 0.59280931 0.51799194
0.11136625 0.58958008 0.21309042
0.33358213 0.17765906 0.54154132
0.08335991 0.17655375 0.21601537
0.36096362 0.58857860 0.04610760
0.11475629 0.59542779 0.74286689
0.33330614 0.17644237 0.04105636
0.08354904 0.17786106 0.71495210
0.84291537 0.59555065 0.51759610
0.61347728 0.58895101 0.21087698
0.83347886 0.17777395 0.54172005
0.58348625 0.17644098 0.21596581
0.86160897 0.58927876 0.04431007
0.59219760 0.59347859 0.74315601
0.83352699 0.17651946 0.04101462
0.58348949 0.17787725 0.71503679
0.01164704 0.59299318 0.15279259
0.93277485 0.17452061 0.60188379
0.18233905 0.17311587 0.15581915
0.26151361 0.59316963 0.10606339
0.01235728 0.62174833 0.74115749
0.93244950 0.17318166 0.10130216
0.18289336 0.17454356 0.65485374
0.93991562 0.62092363 0.51774701
0.51240677 0.59285599 0.15176490
0.43281168 0.17439272 0.60174295
0.68243259 0.17305525 0.15572754
0.76190303 0.59330260 0.10471621
0.43230561 0.17304898 0.10125854
0.68284438 0.17460759 0.65492892
0.45774945 0.72467844 0.64011562
0.46743322 0.68363899 0.63496583
0.80655265 0.67224950 0.72170496
0.39034000 0.68044602 0.38804246
0.56246019 0.68117289 0.87460562
0.13991727 0.67057843 0.53600046
0.42362305 0.79362106 0.66602365
0.57976432 0.79552008 0.56280024
position of ions in cartesian coordinates (Angst):
6.49759368 7.76678094 0.68784111
6.49897166 9.75231399 4.82083092
0.74903331 7.76769319 2.09345692
0.75093238 9.69999462 3.44697673
6.53975897 13.69599082 4.71590977
0.78962291 13.60606863 3.34643394
6.51156397 11.60594946 0.70006706
6.47022446 5.79623543 4.79017285
0.75976088 11.60731429 2.09369003
0.72326200 5.77959384 3.40470870
2.64448914 16.63811496 5.65178205
6.49693580 7.78353372 6.11530933
6.50645391 9.70221269 10.17649893
0.75093943 7.78639735 7.51079111
0.75861709 9.76036899 8.80099292
6.51474630 13.60139797 10.28063676
0.75863862 13.70631809 8.90568909
6.51188076 11.74923573 6.10602960
6.46988667 5.77737779 10.21676249
0.75633678 11.75581700 7.51152685
0.72282742 5.79633876 8.83162411
2.66477337 7.76572231 0.68865304
2.66835058 9.75221244 4.81881952
4.58074332 7.76451095 2.09148942
4.58522769 9.69637526 3.44361826
2.72396499 13.64544049 4.68879928
4.64095467 13.59723409 3.32732211
2.67147322 11.59715595 0.71168947
2.63986155 5.79478145 4.78981099
4.59732236 11.60035262 2.08307168
4.55510910 5.77748746 3.40329997
2.66756764 7.78317915 6.11429767
2.67072292 9.70100033 10.17924921
4.58199884 7.78640444 7.51363535
4.58800464 9.75634162 8.80662331
2.66116834 13.58904107 10.30002906
4.57366698 13.64593663 8.93920787
2.67426695 11.73869091 6.11349181
2.63736706 5.77595320 10.21770566
4.59358062 11.73946919 7.50410051
4.55374867 5.79633268 8.83283962
4.62907127 16.65503869 8.03262837
2.77921801 15.01360715 5.61361333
0.85341071 14.93182302 2.30931629
2.55627322 4.49942889 5.86882409
0.63879533 4.47143558 2.34101473
2.76610032 14.90645934 0.49968005
0.87938893 15.07992330 8.05064163
2.55415828 4.46861475 0.44493845
0.64024465 4.50454478 7.74812180
6.45934477 15.08303487 5.60932351
4.70113774 14.91589107 2.28532866
6.38703185 4.50233861 5.87076103
4.47131348 4.46857955 2.34047763
6.60259570 14.92419173 0.48019975
4.53806943 15.03055747 8.05377490
6.38740068 4.47056715 0.44448610
4.47133831 4.50495481 7.74903960
0.08925243 15.01826388 1.65585302
7.14794695 4.41994387 6.52277112
1.39728237 4.38436715 1.68865264
2.00400494 15.02273268 1.14943653
0.09469507 15.74652256 8.03211642
7.14545376 4.38603336 1.09783785
1.40153011 4.42052511 7.09682024
7.20266739 15.72563604 5.61095896
3.92662432 15.01478937 1.64471568
3.31667919 4.41670491 6.52124480
5.22954918 4.38283187 1.68765984
5.83853911 15.02610031 1.13483679
3.31280112 4.38267308 1.09736513
5.23270477 4.42214675 7.09763499
3.50777981 18.35335111 6.93709940
3.58198751 17.31397779 6.88128979
6.18069361 17.02552529 7.82130429
2.99121445 17.23311199 4.20531703
4.31018868 17.25152085 9.47832850
1.07220003 16.98320343 5.80877635
3.24626579 20.09940569 7.21787146
4.44279196 20.14750065 6.09921253
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2354
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088212E+04 (-0.1160620E+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 = 21732.02226499
-Hartree energ DENC = -35915.95651052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65995042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00453806
eigenvalues EBANDS = -537.60573542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.21186042 eV
energy without entropy = 2088.20732236 energy(sigma->0) = 2088.21034774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228696E+04 (-0.2139653E+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 = 21732.02226499
-Hartree energ DENC = -35915.95651052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65995042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659357
eigenvalues EBANDS = -2766.30419109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48453974 eV
energy without entropy = -140.49113331 energy(sigma->0) = -140.48673759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3211598E+03 (-0.3173558E+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 = 21732.02226499
-Hartree energ DENC = -35915.95651052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65995042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00335380
eigenvalues EBANDS = -3087.45402815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.64432417 eV
energy without entropy = -461.64097036 energy(sigma->0) = -461.64320623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1376367E+02 (-0.1356179E+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 = 21732.02226499
-Hartree energ DENC = -35915.95651052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65995042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02362045
eigenvalues EBANDS = -3101.19742731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.40798997 eV
energy without entropy = -475.38436952 energy(sigma->0) = -475.40011649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4910600E+00 (-0.4907421E+00)
number of electron 325.9999934 magnetization
augmentation part 12.3464615 magnetization
Broyden mixing:
rms(total) = 0.43452E+01 rms(broyden)= 0.43422E+01
rms(prec ) = 0.45508E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -35915.95651052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65995042
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02554766
eigenvalues EBANDS = -3101.68656010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.89904998 eV
energy without entropy = -475.87350231 energy(sigma->0) = -475.89053409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1849676E+02 (-0.1984803E+02)
number of electron 325.9999909 magnetization
augmentation part 7.8633082 magnetization
Broyden mixing:
rms(total) = 0.41106E+01 rms(broyden)= 0.41087E+01
rms(prec ) = 0.45090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36299.41035520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01178328
PAW double counting = 19975.52639388 -19307.16383987
entropy T*S EENTRO = 0.02388754
eigenvalues EBANDS = -2720.29429600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.40228716 eV
energy without entropy = -457.42617470 energy(sigma->0) = -457.41024968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5555863E+01 (-0.4246097E+01)
number of electron 325.9999962 magnetization
augmentation part 9.5730389 magnetization
Broyden mixing:
rms(total) = 0.21742E+01 rms(broyden)= 0.21717E+01
rms(prec ) = 0.23136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
1.1628 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36342.13167807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36923281
PAW double counting = 23606.99309815 -22936.57004847
entropy T*S EENTRO = -0.02353820
eigenvalues EBANDS = -2672.38763006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.84642463 eV
energy without entropy = -451.82288643 energy(sigma->0) = -451.83857856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6572173E+01 (-0.9868317E+00)
number of electron 325.9999939 magnetization
augmentation part 9.1978791 magnetization
Broyden mixing:
rms(total) = 0.10599E+01 rms(broyden)= 0.10541E+01
rms(prec ) = 0.10874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9247
1.4815 0.9222 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36383.93933768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18706507
PAW double counting = 29121.09199078 -28451.55155102
entropy T*S EENTRO = -0.04270659
eigenvalues EBANDS = -2627.92385181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27425205 eV
energy without entropy = -445.23154546 energy(sigma->0) = -445.26001652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5703932E+00 (-0.4109318E+00)
number of electron 325.9999940 magnetization
augmentation part 9.0194129 magnetization
Broyden mixing:
rms(total) = 0.80718E+00 rms(broyden)= 0.80322E+00
rms(prec ) = 0.83186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
1.6186 0.3823 0.8305 0.8305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36412.10580800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.66628631
PAW double counting = 32735.44864103 -32066.24499415
entropy T*S EENTRO = -0.00614506
eigenvalues EBANDS = -2602.36597821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70385888 eV
energy without entropy = -444.69771382 energy(sigma->0) = -444.70181053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3115579E+00 (-0.3227382E+00)
number of electron 325.9999945 magnetization
augmentation part 9.3345856 magnetization
Broyden mixing:
rms(total) = 0.38492E+00 rms(broyden)= 0.37883E+00
rms(prec ) = 0.43654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0081
2.2059 0.9250 0.9250 0.3908 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36427.66311745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.95178470
PAW double counting = 33809.35664640 -33140.04538664
entropy T*S EENTRO = -0.06667583
eigenvalues EBANDS = -2587.82969131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39230094 eV
energy without entropy = -444.32562511 energy(sigma->0) = -444.37007566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2027719E+00 (-0.1971088E+00)
number of electron 325.9999932 magnetization
augmentation part 8.9619541 magnetization
Broyden mixing:
rms(total) = 0.50729E+00 rms(broyden)= 0.50284E+00
rms(prec ) = 0.53875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
2.2978 1.3611 0.9855 0.4057 0.5094 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36438.87739280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95166537
PAW double counting = 35237.35267553 -34568.14171892
entropy T*S EENTRO = 0.01303768
eigenvalues EBANDS = -2578.79747887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.59507281 eV
energy without entropy = -444.60811048 energy(sigma->0) = -444.59941870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2841049E+00 (-0.1783990E-01)
number of electron 325.9999937 magnetization
augmentation part 9.0465989 magnetization
Broyden mixing:
rms(total) = 0.20351E+00 rms(broyden)= 0.20332E+00
rms(prec ) = 0.21846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0476
2.0997 2.0997 0.7846 0.7846 0.3997 0.5825 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36442.53741299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11380627
PAW double counting = 35219.77671293 -34550.34246230
entropy T*S EENTRO = -0.02684430
eigenvalues EBANDS = -2575.19890668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31096788 eV
energy without entropy = -444.28412358 energy(sigma->0) = -444.30201978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2369166E-01 (-0.5065394E-01)
number of electron 325.9999944 magnetization
augmentation part 9.2324684 magnetization
Broyden mixing:
rms(total) = 0.22294E+00 rms(broyden)= 0.21955E+00
rms(prec ) = 0.24376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
2.3473 1.8815 0.9270 0.9270 0.7485 0.3966 0.5787 0.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36442.46609819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00095356
PAW double counting = 35025.37698095 -34355.77173020
entropy T*S EENTRO = -0.04591549
eigenvalues EBANDS = -2575.33298937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33465954 eV
energy without entropy = -444.28874405 energy(sigma->0) = -444.31935437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.8698829E-02 (-0.1377447E-01)
number of electron 325.9999938 magnetization
augmentation part 9.0931849 magnetization
Broyden mixing:
rms(total) = 0.11406E+00 rms(broyden)= 0.11118E+00
rms(prec ) = 0.12198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
2.3306 2.3306 1.0459 0.9006 0.7975 0.7975 0.3956 0.5350 0.5350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36442.24132276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18253471
PAW double counting = 35070.09587767 -34400.54567466
entropy T*S EENTRO = -0.02696771
eigenvalues EBANDS = -2575.69454715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32596071 eV
energy without entropy = -444.29899299 energy(sigma->0) = -444.31697147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5984058E-03 (-0.6159722E-02)
number of electron 325.9999940 magnetization
augmentation part 9.1362528 magnetization
Broyden mixing:
rms(total) = 0.15716E-01 rms(broyden)= 0.14739E-01
rms(prec ) = 0.17652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
2.4825 2.4825 1.4284 0.9671 0.8595 0.8595 0.7174 0.3957 0.5417 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36443.00402234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17666412
PAW double counting = 35001.40496229 -34331.82888191
entropy T*S EENTRO = -0.01935341
eigenvalues EBANDS = -2574.96006706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32655911 eV
energy without entropy = -444.30720570 energy(sigma->0) = -444.32010798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5275235E-02 (-0.2522008E-03)
number of electron 325.9999939 magnetization
augmentation part 9.1219408 magnetization
Broyden mixing:
rms(total) = 0.43582E-01 rms(broyden)= 0.43465E-01
rms(prec ) = 0.48079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
2.6784 2.2877 1.7462 0.8736 0.8736 0.9055 0.9055 0.3956 0.6777 0.5400
0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36443.26805227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21272203
PAW double counting = 34977.08797154 -34307.50657445
entropy T*S EENTRO = -0.02226366
eigenvalues EBANDS = -2574.73977675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33183435 eV
energy without entropy = -444.30957069 energy(sigma->0) = -444.32441313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2330429E-03 (-0.1331986E-03)
number of electron 325.9999940 magnetization
augmentation part 9.1344424 magnetization
Broyden mixing:
rms(total) = 0.11335E-01 rms(broyden)= 0.11036E-01
rms(prec ) = 0.12738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
2.9957 2.4449 1.9852 0.9429 0.9429 0.9163 0.3956 0.7085 0.7049 0.7049
0.5371 0.5371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36443.96234059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22972399
PAW double counting = 34969.49760207 -34299.91032401
entropy T*S EENTRO = -0.01981951
eigenvalues EBANDS = -2574.07104853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33206739 eV
energy without entropy = -444.31224788 energy(sigma->0) = -444.32546089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2976738E-02 (-0.5885429E-04)
number of electron 325.9999940 magnetization
augmentation part 9.1367836 magnetization
Broyden mixing:
rms(total) = 0.76040E-02 rms(broyden)= 0.75641E-02
rms(prec ) = 0.87272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
3.3064 2.4811 2.1712 1.0601 1.0601 1.0337 1.0337 0.7640 0.7640 0.3956
0.5390 0.5390 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36444.37540982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23754122
PAW double counting = 34959.58795357 -34290.00094900
entropy T*S EENTRO = -0.01963610
eigenvalues EBANDS = -2573.66868320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33504413 eV
energy without entropy = -444.31540803 energy(sigma->0) = -444.32849876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2692293E-02 (-0.4527108E-04)
number of electron 325.9999940 magnetization
augmentation part 9.1463818 magnetization
Broyden mixing:
rms(total) = 0.16580E-01 rms(broyden)= 0.16419E-01
rms(prec ) = 0.18442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
3.4226 2.4865 2.4865 1.2742 1.2742 0.9391 0.9391 0.3956 0.5395 0.5395
0.7693 0.7693 0.8289 0.6595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36444.94026847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23720588
PAW double counting = 34960.36158334 -34290.77720698
entropy T*S EENTRO = -0.01887435
eigenvalues EBANDS = -2573.10431504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33773642 eV
energy without entropy = -444.31886208 energy(sigma->0) = -444.33144497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9302293E-03 (-0.2211284E-04)
number of electron 325.9999940 magnetization
augmentation part 9.1438164 magnetization
Broyden mixing:
rms(total) = 0.87616E-02 rms(broyden)= 0.87537E-02
rms(prec ) = 0.99351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
3.8634 2.5097 2.5097 1.2453 1.2453 1.0999 1.0999 1.0176 1.0176 0.3956
0.5395 0.5395 0.7820 0.7820 0.6671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.21998308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24614409
PAW double counting = 34970.40655876 -34300.82505984
entropy T*S EENTRO = -0.01897159
eigenvalues EBANDS = -2572.83149420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33866665 eV
energy without entropy = -444.31969507 energy(sigma->0) = -444.33234279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6507197E-03 (-0.1004250E-04)
number of electron 325.9999940 magnetization
augmentation part 9.1417603 magnetization
Broyden mixing:
rms(total) = 0.49294E-02 rms(broyden)= 0.49057E-02
rms(prec ) = 0.55749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
3.7849 2.8960 2.5482 1.8227 1.2040 1.2040 0.9544 0.9544 0.9725 0.9725
0.3956 0.5394 0.5394 0.6685 0.7655 0.7655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.35945443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25116774
PAW double counting = 34974.42514132 -34304.84355330
entropy T*S EENTRO = -0.01913516
eigenvalues EBANDS = -2572.69762273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33931737 eV
energy without entropy = -444.32018221 energy(sigma->0) = -444.33293898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3314861E-03 (-0.2937593E-05)
number of electron 325.9999940 magnetization
augmentation part 9.1401313 magnetization
Broyden mixing:
rms(total) = 0.19246E-02 rms(broyden)= 0.18726E-02
rms(prec ) = 0.21475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
4.8275 2.8811 2.5788 2.0716 1.1325 1.1325 1.0871 1.0871 0.3956 0.5394
0.5394 0.9927 0.9927 0.7771 0.7771 0.8984 0.6661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.38645100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25121221
PAW double counting = 34975.64541099 -34306.06373674
entropy T*S EENTRO = -0.01928684
eigenvalues EBANDS = -2572.67093667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33964886 eV
energy without entropy = -444.32036202 energy(sigma->0) = -444.33321991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2931124E-03 (-0.3090390E-05)
number of electron 325.9999940 magnetization
augmentation part 9.1384795 magnetization
Broyden mixing:
rms(total) = 0.22988E-02 rms(broyden)= 0.22489E-02
rms(prec ) = 0.24776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
5.4866 2.9065 2.3321 2.3321 1.3343 1.3343 1.0473 1.0473 1.0216 1.0216
0.3956 0.5395 0.5395 0.7719 0.7719 0.9406 0.6702 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.40066832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25164325
PAW double counting = 34975.14213870 -34305.56092270
entropy T*S EENTRO = -0.01951418
eigenvalues EBANDS = -2572.65675791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33994197 eV
energy without entropy = -444.32042779 energy(sigma->0) = -444.33343724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.8049751E-04 (-0.1605846E-05)
number of electron 325.9999940 magnetization
augmentation part 9.1388053 magnetization
Broyden mixing:
rms(total) = 0.17421E-02 rms(broyden)= 0.17415E-02
rms(prec ) = 0.19117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
6.0374 2.8690 2.3405 2.3405 1.4651 1.4651 1.3073 1.0292 1.0292 0.3956
0.5394 0.5394 0.8541 0.8541 0.8944 0.8944 0.7846 0.7846 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.37200918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24902488
PAW double counting = 34972.86573463 -34303.28449698
entropy T*S EENTRO = -0.01949427
eigenvalues EBANDS = -2572.68292075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34002247 eV
energy without entropy = -444.32052820 energy(sigma->0) = -444.33352438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3373791E-04 (-0.3868435E-06)
number of electron 325.9999940 magnetization
augmentation part 9.1393636 magnetization
Broyden mixing:
rms(total) = 0.70531E-03 rms(broyden)= 0.69957E-03
rms(prec ) = 0.77415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
6.9156 2.9464 2.3473 2.3473 2.3009 1.1599 1.1599 1.1692 1.1692 0.3956
0.5394 0.5394 0.9211 0.9211 0.8930 0.8930 0.7741 0.7741 0.8292 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.36807002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24820645
PAW double counting = 34972.26028353 -34302.67855350
entropy T*S EENTRO = -0.01943962
eigenvalues EBANDS = -2572.68662224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34005621 eV
energy without entropy = -444.32061658 energy(sigma->0) = -444.33357633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3117195E-04 (-0.6533624E-06)
number of electron 325.9999940 magnetization
augmentation part 9.1393981 magnetization
Broyden mixing:
rms(total) = 0.48446E-03 rms(broyden)= 0.48380E-03
rms(prec ) = 0.54782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
7.0013 3.0336 2.4032 2.2486 2.2486 1.0586 1.0586 1.1068 1.1068 1.1148
1.1148 0.3956 0.5394 0.5394 0.9169 0.9169 0.7787 0.7787 0.6673 0.8509
0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.38056976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24872476
PAW double counting = 34972.99253805 -34303.41069448
entropy T*S EENTRO = -0.01943504
eigenvalues EBANDS = -2572.67479011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34008738 eV
energy without entropy = -444.32065234 energy(sigma->0) = -444.33360903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1040940E-04 (-0.1228147E-06)
number of electron 325.9999940 magnetization
augmentation part 9.1394223 magnetization
Broyden mixing:
rms(total) = 0.33814E-03 rms(broyden)= 0.33765E-03
rms(prec ) = 0.38601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
7.1775 3.0129 2.6111 2.3029 2.3029 1.1917 1.1917 1.3764 1.3764 0.3956
0.5394 0.5394 1.0538 1.0538 0.9699 0.9699 0.9719 0.6676 0.7778 0.7778
0.8042 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.38455020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24868902
PAW double counting = 34973.24185110 -34303.66016051
entropy T*S EENTRO = -0.01942630
eigenvalues EBANDS = -2572.67064011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34009779 eV
energy without entropy = -444.32067149 energy(sigma->0) = -444.33362235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1803288E-04 (-0.2188730E-06)
number of electron 325.9999940 magnetization
augmentation part 9.1395624 magnetization
Broyden mixing:
rms(total) = 0.25492E-03 rms(broyden)= 0.25081E-03
rms(prec ) = 0.26712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
7.1896 3.2019 2.5821 2.3323 2.3323 1.0804 1.0804 1.2768 1.2768 1.2852
0.9533 0.9533 0.3956 0.5394 0.5394 0.9497 0.9497 0.9016 0.9016 0.6678
0.8166 0.7771 0.7771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.39026697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24857217
PAW double counting = 34973.40171447 -34303.82015284
entropy T*S EENTRO = -0.01940205
eigenvalues EBANDS = -2572.66471981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34011582 eV
energy without entropy = -444.32071377 energy(sigma->0) = -444.33364847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4906502E-05 (-0.5199660E-07)
number of electron 325.9999940 magnetization
augmentation part 9.1395624 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.02226499
-Hartree energ DENC = -36445.39182199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24860533
PAW double counting = 34973.55851383 -34303.97682611
entropy T*S EENTRO = -0.01939831
eigenvalues EBANDS = -2572.66333268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34012073 eV
energy without entropy = -444.32072241 energy(sigma->0) = -444.33365462
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.5842 2 -89.6314 3 -89.5848 4 -89.5979 5 -89.7311
6 -89.7468 7 -89.4606 8 -89.9265 9 -89.4649 10 -89.9198
11 -90.5910 12 -89.5562 13 -89.5984 14 -89.5566 15 -89.6345
16 -89.7203 17 -89.6985 18 -89.5721 19 -89.9180 20 -89.5657
21 -89.9260 22 -89.5811 23 -89.6382 24 -89.5822 25 -89.5977
26 -89.8690 27 -89.7000 28 -89.4382 29 -89.9279 30 -89.4463
31 -89.9175 32 -89.5591 33 -89.5976 34 -89.5600 35 -89.6417
36 -89.6700 37 -89.8534 38 -89.5977 39 -89.9174 40 -89.6000
41 -89.9262 42 -90.5893 43 -76.6010 44 -76.6101 45 -76.7215
46 -76.7274 47 -76.5426 48 -76.4695 49 -76.7268 50 -76.7217
51 -76.3692 52 -76.5521 53 -76.7198 54 -76.7244 55 -76.5742
56 -76.6292 57 -76.7262 58 -76.7202 59 -39.8371 60 -40.0286
61 -40.0619 62 -39.7835 63 -39.8886 64 -40.0604 65 -40.0305
66 -40.2180 67 -39.7463 68 -40.0319 69 -40.0603 70 -39.7480
71 -40.0614 72 -40.0286 73 -38.6362 74 -68.4933 75 -81.0490
76 -80.5671 77 -80.6242 78 -81.0109 79 -79.8895 80 -79.6537
E-fermi : -0.5501 XC(G=0): -5.5630 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3462 2.00000
2 -25.2784 2.00000
3 -24.6779 2.00000
4 -24.6056 2.00000
5 -24.0085 2.00000
6 -21.4634 2.00000
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22 -20.2448 2.00000
23 -16.5199 2.00000
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25 -11.4415 2.00000
26 -11.1162 2.00000
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31 -10.4267 2.00000
32 -10.2320 2.00000
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34 -10.0889 2.00000
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133 -3.2342 2.00000
134 -3.2156 2.00000
135 -3.2076 2.00000
136 -2.9420 2.00000
137 -2.9045 2.00000
138 -2.5147 2.00000
139 -2.4228 2.00000
140 -2.3951 2.00000
141 -2.3124 2.00000
142 -2.2526 2.00000
143 -2.2126 2.00000
144 -2.1876 2.00000
145 -2.0847 2.00000
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148 -2.0471 2.00000
149 -2.0003 2.00000
150 -1.9911 2.00000
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152 -1.9105 2.00000
153 -1.8629 2.00000
154 -1.8344 2.00000
155 -1.7147 2.00000
156 -1.6929 2.00000
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159 -1.4066 2.00000
160 -1.1925 2.00005
161 -0.9952 2.00723
162 -0.7359 2.03212
163 -0.4776 0.42869
164 -0.4224 0.12668
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166 0.8844 -0.00000
167 0.8903 -0.00000
168 0.9500 -0.00000
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170 0.9568 -0.00000
171 1.1286 -0.00000
172 1.1564 -0.00000
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174 1.2420 -0.00000
175 1.2904 -0.00000
176 1.4602 -0.00000
177 1.4735 -0.00000
178 1.6228 -0.00000
179 1.7702 -0.00000
180 1.8106 -0.00000
181 1.9471 -0.00000
182 1.9478 -0.00000
183 2.3129 -0.00000
184 2.3200 -0.00000
185 2.3973 -0.00000
186 2.4690 -0.00000
187 2.4822 -0.00000
188 2.5112 -0.00000
189 2.6411 -0.00000
190 2.6894 -0.00000
191 2.6965 -0.00000
192 2.7335 -0.00000
193 2.7620 -0.00000
194 2.7760 -0.00000
195 2.7871 -0.00000
196 3.0615 -0.00000
197 3.0689 -0.00000
198 3.1407 -0.00000
199 3.2226 -0.00000
200 3.4096 -0.00000
201 3.4202 -0.00000
202 3.4245 -0.00000
203 3.4507 -0.00000
204 3.4626 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3440 2.00000
2 -25.2792 2.00000
3 -24.6773 2.00000
4 -24.6052 2.00000
5 -24.0077 2.00000
6 -21.3059 2.00000
7 -21.3046 2.00000
8 -21.2732 2.00000
9 -21.2717 2.00000
10 -21.2188 2.00000
11 -21.1988 2.00000
12 -20.8851 2.00000
13 -20.7647 2.00000
14 -20.6927 2.00000
15 -20.6360 2.00000
16 -20.6124 2.00000
17 -20.6114 2.00000
18 -20.5996 2.00000
19 -20.5715 2.00000
20 -20.5702 2.00000
21 -20.4201 2.00000
22 -20.3827 2.00000
23 -16.5195 2.00000
24 -11.5852 2.00000
25 -11.5679 2.00000
26 -11.0002 2.00000
27 -10.9424 2.00000
28 -10.7932 2.00000
29 -10.6818 2.00000
30 -10.5867 2.00000
31 -10.5673 2.00000
32 -10.5455 2.00000
33 -10.4085 2.00000
34 -10.3401 2.00000
35 -10.2597 2.00000
36 -10.1313 2.00000
37 -10.0699 2.00000
38 -10.0335 2.00000
39 -9.9877 2.00000
40 -9.6222 2.00000
41 -9.5878 2.00000
42 -9.4362 2.00000
43 -9.3865 2.00000
44 -9.3063 2.00000
45 -9.2484 2.00000
46 -9.1409 2.00000
47 -9.1381 2.00000
48 -9.1146 2.00000
49 -9.0820 2.00000
50 -8.6130 2.00000
51 -8.4705 2.00000
52 -8.4130 2.00000
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54 -8.2001 2.00000
55 -8.1205 2.00000
56 -8.0551 2.00000
57 -8.0300 2.00000
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62 -7.2748 2.00000
63 -7.2733 2.00000
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65 -7.1668 2.00000
66 -7.1429 2.00000
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68 -6.9276 2.00000
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70 -6.6273 2.00000
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72 -6.4449 2.00000
73 -6.4237 2.00000
74 -6.3991 2.00000
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80 -5.8307 2.00000
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92 -5.1933 2.00000
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95 -5.1103 2.00000
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100 -4.8664 2.00000
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128 -3.6636 2.00000
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139 -2.8569 2.00000
140 -2.8398 2.00000
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142 -2.7913 2.00000
143 -2.6747 2.00000
144 -2.6347 2.00000
145 -2.5134 2.00000
146 -2.4619 2.00000
147 -2.4044 2.00000
148 -2.2515 2.00000
149 -2.1738 2.00000
150 -2.0794 2.00000
151 -2.0766 2.00000
152 -1.9797 2.00000
153 -1.9666 2.00000
154 -1.9305 2.00000
155 -1.9220 2.00000
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160 -1.6144 2.00000
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163 -1.4512 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.2778 2.00000
3 -24.6776 2.00000
4 -24.6054 2.00000
5 -24.0083 2.00000
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161 -0.9900 2.00797
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soft charge-density along one line, spin component 1
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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 27736.38042-33135.78290 27131.35921 57.16263 -54.83264 -152.90107
Hartree 32147.47176-26866.57349 31164.44755 48.27806 -53.25767 -96.65034
E(xc) -1327.75874 -1329.46020 -1327.26059 0.03405 0.06368 -0.20949
Local -64127.40932 55722.98464-62528.65835 -113.98778 108.81514 224.69793
n-local 898.89965 908.37433 908.37242 -1.64361 -0.30540 -0.05236
augment -27.44534 -17.33776 -25.07581 0.44130 0.14152 5.39143
Kinetic 4551.02219 4555.41519 4512.97256 10.41493 -1.57015 18.30946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2827194 -17.8235358 -19.2863379 0.6995776 -0.9455125 -1.4144368
in kB -3.2623923 -13.5772066 -14.6915066 0.5329083 -0.7202509 -1.0774574
external PRESSURE = -10.5103685 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.482E-04 0.169E-03 0.957E-04
-.420E+02 -.116E+03 0.177E+02 0.478E+02 0.121E+03 -.175E+02 -.591E+01 -.542E+01 -.164E+00 -.173E-03 -.358E-03 0.360E-04
0.382E+02 -.818E+02 0.301E+02 -.434E+02 0.827E+02 -.345E+02 0.519E+01 -.915E+00 0.442E+01 0.191E-03 -.213E-03 0.152E-03
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 0.647E-04 0.172E-03 0.637E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.530E+01 0.836E+00 0.471E+01 0.394E-04 0.222E-04 -.809E-04
0.349E+02 -.847E+02 -.332E+02 -.400E+02 0.856E+02 0.377E+02 0.506E+01 -.925E+00 -.446E+01 -.110E-04 -.230E-03 -.224E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.836E+00 -.470E+01 0.538E-04 0.111E-04 0.206E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.466E+01 0.232E-04 0.165E-03 0.272E-04
0.962E+01 -.141E+03 -.744E+01 -.101E+02 0.148E+03 0.782E+01 0.464E+00 -.667E+01 -.353E+00 0.126E-04 -.647E-03 0.264E-04
0.976E+01 -.488E+03 -.862E+01 -.983E+01 0.485E+03 0.890E+01 0.106E+00 0.297E+01 -.309E+00 0.631E-04 -.182E-02 0.598E-04
-.209E+03 -.746E+03 -.502E+02 0.251E+03 0.760E+03 0.435E+02 -.411E+02 -.139E+02 0.659E+01 0.660E-04 -.156E-02 -.326E-04
-.536E+02 -.772E+03 0.321E+03 0.641E+02 0.791E+03 -.364E+03 -.105E+02 -.188E+02 0.426E+02 0.229E-03 -.163E-02 0.398E-04
0.511E+02 -.780E+03 -.325E+03 -.611E+02 0.798E+03 0.368E+03 0.993E+01 -.188E+02 -.430E+02 0.790E-04 -.139E-02 -.351E-04
0.204E+03 -.745E+03 0.560E+02 -.245E+03 0.758E+03 -.512E+02 0.408E+02 -.130E+02 -.480E+01 -.185E-03 -.178E-02 0.271E-03
0.191E+03 -.699E+03 -.189E+03 -.202E+03 0.705E+03 0.200E+03 0.115E+02 -.581E+01 -.109E+02 -.175E-02 -.363E-03 0.253E-02
-.203E+03 -.676E+03 0.208E+03 0.215E+03 0.679E+03 -.219E+03 -.117E+02 -.278E+01 0.110E+02 0.287E-02 -.242E-03 -.260E-02
-----------------------------------------------------------------------------------------------
-.752E+02 0.655E+01 -.132E+00 -.114E-12 0.148E-11 0.853E-13 0.751E+02 -.658E+01 0.114E+00 0.218E-02 -.127E-01 0.567E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49759 7.76678 0.68784 0.000300 0.010994 -0.008719
6.49897 9.75231 4.82083 -0.004959 0.013415 -0.001215
0.74903 7.76769 2.09346 0.003113 0.009310 0.014653
0.75093 9.69999 3.44698 -0.008426 0.006027 -0.001231
6.53976 13.69599 4.71591 -0.000323 -0.203309 -0.109752
0.78962 13.60607 3.34643 -0.005967 -0.046827 0.025731
6.51156 11.60595 0.70007 0.010925 -0.021155 -0.000727
6.47022 5.79624 4.79017 0.003127 0.009817 -0.011327
0.75976 11.60731 2.09369 -0.015588 -0.023172 -0.002232
0.72326 5.77959 3.40471 -0.000869 0.009637 0.016555
2.64449 16.63811 5.65178 0.030697 -0.022389 -0.204646
6.49694 7.78353 6.11531 0.002838 0.003923 -0.006428
6.50645 9.70221 10.17650 0.007399 0.017318 0.004277
0.75094 7.78640 7.51079 0.004773 0.005097 0.015662
0.75862 9.76037 8.80099 -0.004515 -0.005069 -0.013944
6.51475 13.60140 10.28064 0.001011 -0.067473 -0.045018
0.75864 13.70632 8.90569 -0.016025 -1.013616 0.613211
6.51188 11.74924 6.10603 -0.002408 -0.007203 -0.059785
6.46989 5.77738 10.21676 0.002685 0.007456 -0.016700
0.75634 11.75582 7.51153 -0.005875 0.006707 0.075448
0.72283 5.79634 8.83162 0.001613 0.013094 0.004398
2.66477 7.76572 0.68865 -0.003574 0.000528 -0.013783
2.66835 9.75221 4.81882 0.012242 -0.022049 -0.015847
4.58074 7.76451 2.09149 0.004095 0.010571 0.015777
4.58523 9.69638 3.44362 0.004373 0.013783 -0.003037
2.72396 13.64544 4.68880 0.001012 -0.057166 -0.036864
4.64095 13.59723 3.32732 -0.006821 -0.016545 0.047216
2.67147 11.59716 0.71169 0.010384 -0.009751 0.001269
2.63986 5.79478 4.78981 0.002126 0.010876 -0.011646
4.59732 11.60035 2.08307 0.011597 -0.021765 -0.011044
4.55511 5.77749 3.40330 -0.000020 0.009079 0.013221
2.66757 7.78318 6.11430 -0.003806 -0.001610 -0.004624
2.67072 9.70100 10.17925 -0.004695 0.002934 0.007464
4.58200 7.78640 7.51364 0.000297 -0.009560 0.003402
4.58800 9.75634 8.80662 0.005177 -0.007052 -0.000306
2.66117 13.58904 10.30003 -0.013887 -0.086309 -0.081255
4.57367 13.64594 8.93921 0.015614 -0.267177 0.136561
2.67427 11.73869 6.11349 -0.005215 -0.039341 -0.046899
2.63737 5.77595 10.21771 0.002143 0.009908 -0.011341
4.59358 11.73947 7.50410 0.009535 0.015794 0.069882
4.55375 5.79633 8.83284 -0.000743 0.008695 0.009071
4.62907 16.65504 8.03263 -0.276473 0.002735 0.009449
2.77922 15.01361 5.61361 -0.018402 0.240461 0.053653
0.85341 14.93182 2.30932 0.000750 0.025825 -0.018598
2.55627 4.49943 5.86882 0.001169 0.000639 0.004951
0.63880 4.47144 2.34101 -0.000020 -0.001571 -0.004414
2.76610 14.90646 0.49968 0.023230 0.065448 0.045274
0.87939 15.07992 8.05064 -1.562672 2.241309 -0.578586
2.55416 4.46861 0.44494 0.001448 -0.004947 0.006017
0.64024 4.50454 7.74812 0.002222 -0.003093 -0.004857
6.45934 15.08303 5.60932 0.124170 0.280422 0.118598
4.70114 14.91589 2.28533 0.017830 0.018868 -0.013356
6.38703 4.50234 5.87076 0.000431 -0.003682 0.003768
4.47131 4.46858 2.34048 0.001001 -0.003241 -0.006164
6.60260 14.92419 0.48020 0.032100 0.061831 0.024124
4.53807 15.03056 8.05377 0.006025 0.317509 -0.137732
6.38740 4.47057 0.44449 -0.000536 -0.004506 0.006171
4.47134 4.50495 7.74904 0.002227 -0.002972 -0.004181
0.08925 15.01826 1.65585 -0.008808 0.018559 -0.008298
7.14795 4.41994 6.52277 0.003774 -0.003820 0.001798
1.39728 4.38437 1.68865 0.004104 -0.003179 -0.002818
2.00400 15.02273 1.14944 -0.021329 0.013508 0.021756
0.09470 15.74652 8.03212 1.500692 -1.207480 -0.014674
7.14545 4.38603 1.09784 0.003239 -0.004012 0.002375
1.40153 4.42053 7.09682 0.001156 -0.002391 0.000343
7.20267 15.72564 5.61096 -0.125314 -0.082624 -0.016470
3.92662 15.01479 1.64472 -0.009504 0.014449 -0.006734
3.31668 4.41670 6.52124 0.002308 -0.001611 0.001345
5.22955 4.38283 1.68766 0.002064 -0.003448 -0.001819
5.83854 15.02610 1.13484 -0.024006 0.004795 0.008308
3.31280 4.38267 1.09737 0.003047 -0.002994 0.001534
5.23270 4.42215 7.09763 0.002481 -0.003681 -0.001426
3.50778 18.35335 6.93710 -0.007965 -0.015350 0.031018
3.58199 17.31398 6.88129 0.033309 0.005479 -0.028439
6.18069 17.02553 7.82130 0.229067 -0.028220 -0.063371
2.99121 17.23311 4.20532 0.018954 -0.091940 0.158651
4.31019 17.25152 9.47833 -0.006015 -0.046730 0.060441
1.07220 16.98320 5.80878 -0.033180 -0.057631 0.026878
3.24627 20.09941 7.21787 0.104478 -0.025502 -0.101448
4.44279 20.14750 6.09921 -0.070415 0.046365 0.071505
-----------------------------------------------------------------------------------
total drift: -0.036739 -0.041481 -0.018061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3401207268 eV
energy without entropy= -444.3207224134 energy(sigma->0) = -444.33365462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.060 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.928 0.165 1.798
6 0.709 0.929 0.151 1.790
7 0.725 0.938 0.059 1.723
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 0.627 0.950 0.480 2.057
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.709 0.929 0.152 1.791
17 0.706 0.940 0.179 1.825
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.930 0.062 1.715
26 0.704 0.920 0.166 1.791
27 0.709 0.930 0.152 1.792
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.772
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 0.932 0.153 1.794
37 0.704 0.923 0.169 1.796
38 0.724 0.923 0.056 1.703
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.957 0.488 2.072
43 1.236 2.974 0.005 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.247 2.927 0.009 4.184
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.980 0.005 4.221
57 1.247 2.932 0.009 4.188
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 0.138 0.006 0.000 0.144
63 0.133 0.004 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.149
74 0.959 2.263 0.008 3.229
75 1.472 3.755 0.005 5.232
76 1.474 3.748 0.006 5.228
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.231
79 1.503 3.555 0.004 5.062
80 1.505 3.544 0.003 5.052
--------------------------------------------------
tot 61.81 110.41 5.03 177.25
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 754.260
User time (sec): 752.456
System time (sec): 1.804
Elapsed time (sec): 754.520
Maximum memory used (kb): 1574460.
Average memory used (kb): N/A
Minor page faults: 171315
Major page faults: 0
Voluntary context switches: 8521