iterations/neb0_image04_iter44_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 18:05:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.36 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.523- 76 1.59 78 1.64 43 1.66 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.948- 55 1.68 7 2.36 37 2.36 17 2.37
17 0.102 0.542 0.822- 48 1.62 36 2.36 16 2.37 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.38 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.35 27 2.36 38 2.37
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.596 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.465 0.692- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.739- 77 1.61 75 1.61 56 1.66 74 1.67
43 0.354 0.593 0.521- 26 1.65 11 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.127 0.598 0.753- 63 0.97 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.596 0.595 0.743- 37 1.64 42 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.030 0.622 0.735- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.436 0.746 0.655- 79 1.01
74 0.468 0.685 0.632- 42 1.67 11 1.68
75 0.805 0.675 0.720- 42 1.61
76 0.361 0.679 0.385- 11 1.59
77 0.557 0.680 0.877- 42 1.61
78 0.130 0.669 0.549- 11 1.64
79 0.414 0.784 0.679- 73 1.01
80 0.595 0.745 0.510-
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)
0.848324200 0.307057310 0.063028810
0.848876020 0.385120410 0.444756810
0.098302080 0.307006860 0.193013150
0.098599520 0.383143580 0.317888400
0.855755770 0.541206150 0.436806610
0.104021020 0.537533800 0.307594270
0.849829380 0.458738560 0.064364070
0.845023260 0.229288630 0.442177160
0.099719340 0.458468010 0.193257210
0.094883050 0.228543550 0.313915510
0.337983070 0.658424440 0.522812360
0.848741660 0.307666000 0.564503270
0.849057040 0.383529810 0.939000750
0.098808480 0.308152680 0.693767470
0.099474560 0.386448950 0.812248340
0.849505820 0.537762190 0.948358530
0.101796390 0.542419910 0.822459780
0.850067010 0.464019200 0.562802740
0.844967670 0.228474850 0.942723800
0.099212030 0.465366740 0.693494160
0.095082810 0.229322070 0.814906670
0.348318710 0.307057560 0.063038630
0.348615640 0.385428810 0.444726320
0.598298760 0.306990610 0.192909200
0.598869420 0.383138940 0.317905020
0.354306210 0.539636400 0.433577040
0.605566800 0.538318200 0.308327960
0.350109800 0.458220230 0.066146590
0.345008400 0.229108030 0.441996820
0.600631060 0.458811980 0.194029960
0.595074780 0.228626110 0.313953700
0.348542400 0.307672760 0.564178570
0.349364680 0.383594470 0.939427470
0.598512010 0.307919300 0.693557840
0.598971390 0.385896970 0.812275610
0.349127110 0.536718810 0.951360860
0.596399080 0.539784780 0.823760990
0.349006570 0.464340330 0.562804880
0.345050440 0.228442080 0.942775130
0.599360080 0.464517190 0.692479060
0.595014620 0.229218560 0.814808560
0.601782850 0.660274530 0.739177430
0.353853060 0.592872620 0.520930430
0.111461080 0.589572400 0.211746020
0.333965760 0.177884370 0.541214110
0.083648320 0.176887580 0.215936770
0.362552560 0.588589890 0.046838780
0.127073040 0.598395190 0.752872220
0.333770770 0.176925850 0.041114130
0.083969230 0.178528320 0.714482340
0.853954970 0.593725140 0.526264300
0.614435060 0.589753240 0.211219930
0.833788620 0.178115490 0.541487660
0.583947380 0.177017610 0.215877440
0.861628010 0.589521960 0.044937950
0.595515670 0.594750880 0.743432460
0.833885870 0.176964330 0.041047380
0.583872900 0.178336860 0.714694540
0.011547130 0.593484240 0.151257500
0.933124650 0.174686390 0.601571550
0.182713780 0.173265830 0.155853600
0.262326650 0.593851150 0.106306670
0.030344100 0.622122870 0.735435400
0.932911740 0.173364900 0.101189860
0.183447770 0.174906320 0.654559050
0.940494050 0.622292720 0.519529720
0.513031610 0.593962580 0.152192590
0.433206030 0.174386780 0.601338910
0.682943910 0.173409290 0.155737050
0.761721330 0.594232700 0.105132600
0.432829620 0.173343620 0.101216990
0.683270100 0.174821030 0.654670850
0.436188930 0.745898270 0.654633380
0.467817560 0.684928810 0.631717460
0.805324560 0.674688950 0.720461720
0.361180770 0.679308360 0.385164020
0.557248710 0.680274450 0.876740930
0.129777620 0.668581040 0.549255240
0.413992650 0.783900360 0.678763280
0.595316110 0.745471560 0.510328970
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)
0.84832420 0.30705731 0.06302881
0.84887602 0.38512041 0.44475681
0.09830208 0.30700686 0.19301315
0.09859952 0.38314358 0.31788840
0.85575577 0.54120615 0.43680661
0.10402102 0.53753380 0.30759427
0.84982938 0.45873856 0.06436407
0.84502326 0.22928863 0.44217716
0.09971934 0.45846801 0.19325721
0.09488305 0.22854355 0.31391551
0.33798307 0.65842444 0.52281236
0.84874166 0.30766600 0.56450327
0.84905704 0.38352981 0.93900075
0.09880848 0.30815268 0.69376747
0.09947456 0.38644895 0.81224834
0.84950582 0.53776219 0.94835853
0.10179639 0.54241991 0.82245978
0.85006701 0.46401920 0.56280274
0.84496767 0.22847485 0.94272380
0.09921203 0.46536674 0.69349416
0.09508281 0.22932207 0.81490667
0.34831871 0.30705756 0.06303863
0.34861564 0.38542881 0.44472632
0.59829876 0.30699061 0.19290920
0.59886942 0.38313894 0.31790502
0.35430621 0.53963640 0.43357704
0.60556680 0.53831820 0.30832796
0.35010980 0.45822023 0.06614659
0.34500840 0.22910803 0.44199682
0.60063106 0.45881198 0.19402996
0.59507478 0.22862611 0.31395370
0.34854240 0.30767276 0.56417857
0.34936468 0.38359447 0.93942747
0.59851201 0.30791930 0.69355784
0.59897139 0.38589697 0.81227561
0.34912711 0.53671881 0.95136086
0.59639908 0.53978478 0.82376099
0.34900657 0.46434033 0.56280488
0.34505044 0.22844208 0.94277513
0.59936008 0.46451719 0.69247906
0.59501462 0.22921856 0.81480856
0.60178285 0.66027453 0.73917743
0.35385306 0.59287262 0.52093043
0.11146108 0.58957240 0.21174602
0.33396576 0.17788437 0.54121411
0.08364832 0.17688758 0.21593677
0.36255256 0.58858989 0.04683878
0.12707304 0.59839519 0.75287222
0.33377077 0.17692585 0.04111413
0.08396923 0.17852832 0.71448234
0.85395497 0.59372514 0.52626430
0.61443506 0.58975324 0.21121993
0.83378862 0.17811549 0.54148766
0.58394738 0.17701761 0.21587744
0.86162801 0.58952196 0.04493795
0.59551567 0.59475088 0.74343246
0.83388587 0.17696433 0.04104738
0.58387290 0.17833686 0.71469454
0.01154713 0.59348424 0.15125750
0.93312465 0.17468639 0.60157155
0.18271378 0.17326583 0.15585360
0.26232665 0.59385115 0.10630667
0.03034410 0.62212287 0.73543540
0.93291174 0.17336490 0.10118986
0.18344777 0.17490632 0.65455905
0.94049405 0.62229272 0.51952972
0.51303161 0.59396258 0.15219259
0.43320603 0.17438678 0.60133891
0.68294391 0.17340929 0.15573705
0.76172133 0.59423270 0.10513260
0.43282962 0.17334362 0.10121699
0.68327010 0.17482103 0.65467085
0.43618893 0.74589827 0.65463338
0.46781756 0.68492881 0.63171746
0.80532456 0.67468895 0.72046172
0.36118077 0.67930836 0.38516402
0.55724871 0.68027445 0.87674093
0.12977762 0.66858104 0.54925524
0.41399265 0.78390036 0.67876328
0.59531611 0.74547156 0.51032897
position of ions in cartesian coordinates (Angst):
6.50079318 7.77659484 0.68305960
6.50502183 9.75363653 4.81994519
0.75329867 7.77531714 2.09173369
0.75557798 9.70357094 3.44503924
6.55774204 13.70669520 4.73378680
0.79712348 13.61368853 3.33347908
6.51232752 11.61810452 0.69753016
6.47549774 5.80700970 4.79198885
0.76415927 11.61125251 2.09437863
0.72709830 5.78813966 3.40198400
2.58999806 16.67538905 5.66585348
6.50399221 7.79201065 6.11766871
6.50640900 9.71335267 10.17619527
0.75717926 7.80433640 7.51853845
0.76228350 9.78728340 8.80254645
6.50984805 13.61947278 10.27760796
0.78007592 13.73743512 8.91321048
6.51414850 11.75184306 6.09923962
6.47507175 5.78639975 10.21654293
0.76027171 11.78597113 7.51557652
0.72862908 5.80785661 8.83135546
2.66920111 7.77660118 0.68316602
2.67147651 9.76144713 4.81961476
4.58482323 7.77490559 2.09060716
4.58919625 9.70345342 3.44521936
2.71508392 13.66693939 4.69878711
4.64051895 13.63355440 3.34143027
2.68292641 11.60497719 0.71684779
2.64383387 5.80243579 4.79003446
4.60269588 11.61996397 2.10275312
4.56011755 5.79023059 3.40239787
2.67091527 7.79218185 6.11414985
2.67721648 9.71499027 10.18081974
4.58645738 7.79842578 7.51626664
4.58997766 9.77330384 8.80284198
2.67539596 13.59304793 10.31014499
4.57026579 13.67069730 8.92731203
2.67447225 11.75997607 6.09926281
2.64415603 5.78556981 10.21709921
4.59295623 11.76445526 7.50457562
4.55965653 5.80523509 8.83029221
4.61152216 16.72224480 8.01065800
2.71161138 15.01521055 5.64545851
0.85413740 14.93162852 2.29474667
2.55921302 4.50513513 5.86527803
0.64100544 4.47989023 2.34016292
2.77827652 14.90674527 0.50760404
0.97377341 15.15507626 8.15907199
2.55771879 4.48085946 0.44556452
0.64346461 4.52144394 7.74303088
6.54394233 15.03680164 5.70326305
4.70847731 14.93620851 2.28904530
6.38940557 4.51098852 5.86824256
4.47484717 4.48318339 2.33951995
6.60274160 14.93035106 0.48700425
4.56349613 15.06277974 8.05677086
6.39015081 4.48183401 0.44484113
4.47427642 4.51659498 7.74533055
0.08848681 15.03070056 1.63921685
7.15062751 4.42414245 6.51938730
1.40015397 4.38816506 1.68902599
2.01023535 15.03999300 1.15207302
0.23252987 15.75600823 7.97010464
7.14899595 4.39067413 1.09662082
1.40577861 4.42971244 7.09362661
7.20709995 15.76030989 5.63027865
3.93141253 15.04281509 1.64935067
3.31970113 4.41655447 6.51686612
5.23346748 4.39179836 1.68776290
5.83714672 15.04965621 1.13934932
3.31681666 4.39013519 1.09691484
5.23596710 4.42755237 7.09483822
3.34255939 18.89076877 7.09443214
3.58493274 17.34664403 6.84608636
6.17128264 17.08730729 7.80783098
2.76776436 17.20429939 4.17412263
4.27025259 17.22876678 9.50146941
0.99449888 16.93261714 5.95242184
3.17246708 19.85321730 7.35593414
4.56196688 18.87996182 5.53056773
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2356
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2086822E+04 (-0.1160936E+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 = 22667.78783573
-Hartree energ DENC = -36851.37047737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43942426
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00152624
eigenvalues EBANDS = -539.12338719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2086.82227457 eV
energy without entropy = 2086.82074833 energy(sigma->0) = 2086.82176583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228827E+04 (-0.2140745E+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 = 22667.78783573
-Hartree energ DENC = -36851.37047737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43942426
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00682075
eigenvalues EBANDS = -2767.94206456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.00474979 eV
energy without entropy = -141.99792904 energy(sigma->0) = -142.00247621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3239024E+03 (-0.3204305E+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 = 22667.78783573
-Hartree energ DENC = -36851.37047737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43942426
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03149363
eigenvalues EBANDS = -3091.81980530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.90716341 eV
energy without entropy = -465.87566978 energy(sigma->0) = -465.89666553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1233699E+02 (-0.1228228E+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 = 22667.78783573
-Hartree energ DENC = -36851.37047737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43942426
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03201413
eigenvalues EBANDS = -3104.15627742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.24415603 eV
energy without entropy = -478.21214190 energy(sigma->0) = -478.23348465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4664055E+00 (-0.4661559E+00)
number of electron 325.9999747 magnetization
augmentation part 12.2392533 magnetization
Broyden mixing:
rms(total) = 0.42899E+01 rms(broyden)= 0.42866E+01
rms(prec ) = 0.44858E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -36851.37047737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43942426
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03200744
eigenvalues EBANDS = -3104.62268958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.71056150 eV
energy without entropy = -478.67855407 energy(sigma->0) = -478.69989236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3105340E+02 (-0.1467073E+02)
number of electron 325.9999731 magnetization
augmentation part 8.4655235 magnetization
Broyden mixing:
rms(total) = 0.37541E+01 rms(broyden)= 0.37518E+01
rms(prec ) = 0.40312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37247.93797715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08249420
PAW double counting = 19908.00811270 -19239.20868173
entropy T*S EENTRO = -0.02901448
eigenvalues EBANDS = -2697.24180414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.65716068 eV
energy without entropy = -447.62814620 energy(sigma->0) = -447.64748918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6538865E+01 (-0.2878441E+02)
number of electron 325.9999793 magnetization
augmentation part 9.4161123 magnetization
Broyden mixing:
rms(total) = 0.20753E+01 rms(broyden)= 0.20725E+01
rms(prec ) = 0.21911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
1.1558 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37278.68855953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05111553
PAW double counting = 24040.31600807 -23370.25104804
entropy T*S EENTRO = -0.03127400
eigenvalues EBANDS = -2674.26197738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.19602541 eV
energy without entropy = -454.16475141 energy(sigma->0) = -454.18560075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6078501E+01 (-0.8840949E+00)
number of electron 325.9999790 magnetization
augmentation part 9.4814976 magnetization
Broyden mixing:
rms(total) = 0.12595E+01 rms(broyden)= 0.12592E+01
rms(prec ) = 0.13661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
0.4609 0.9615 2.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37319.96025595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30616509
PAW double counting = 29189.37661145 -28519.88038818
entropy T*S EENTRO = -0.00022311
eigenvalues EBANDS = -2630.62914352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.11752428 eV
energy without entropy = -448.11730118 energy(sigma->0) = -448.11744991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1844993E+01 (-0.1900554E+01)
number of electron 325.9999772 magnetization
augmentation part 8.9165266 magnetization
Broyden mixing:
rms(total) = 0.10151E+01 rms(broyden)= 0.10093E+01
rms(prec ) = 0.10798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9420
2.0481 0.9929 0.4335 0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37345.81596593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33746565
PAW double counting = 35036.62854735 -34368.15954800
entropy T*S EENTRO = 0.02019351
eigenvalues EBANDS = -2607.95293422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27253170 eV
energy without entropy = -446.29272521 energy(sigma->0) = -446.27926287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8120031E+00 (-0.3769827E+00)
number of electron 325.9999769 magnetization
augmentation part 8.8797405 magnetization
Broyden mixing:
rms(total) = 0.10306E+01 rms(broyden)= 0.10302E+01
rms(prec ) = 0.10957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
1.9539 0.9840 0.4554 0.4957 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37346.96263042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38307271
PAW double counting = 35144.77519586 -34476.09773177
entropy T*S EENTRO = 0.02237370
eigenvalues EBANDS = -2606.25051862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46052861 eV
energy without entropy = -445.48290230 energy(sigma->0) = -445.46798651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9713799E+00 (-0.1391748E+00)
number of electron 325.9999776 magnetization
augmentation part 9.0823978 magnetization
Broyden mixing:
rms(total) = 0.50618E+00 rms(broyden)= 0.50462E+00
rms(prec ) = 0.54681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
1.7870 0.9182 0.9182 0.9170 0.5034 0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37345.27329457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.87967693
PAW double counting = 34547.44309235 -33878.43582219
entropy T*S EENTRO = -0.02545573
eigenvalues EBANDS = -2606.74705549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48914876 eV
energy without entropy = -444.46369303 energy(sigma->0) = -444.48066352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4922810E+00 (-0.8363462E+00)
number of electron 325.9999786 magnetization
augmentation part 9.4487859 magnetization
Broyden mixing:
rms(total) = 0.71479E+00 rms(broyden)= 0.71018E+00
rms(prec ) = 0.81981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
2.1518 0.9773 0.9773 0.7649 0.7649 0.4604 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37345.77188881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75136089
PAW double counting = 34055.96655540 -33386.62428074
entropy T*S EENTRO = -0.00566094
eigenvalues EBANDS = -2606.96722553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98142979 eV
energy without entropy = -444.97576886 energy(sigma->0) = -444.97954281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.5782667E+00 (-0.8418273E-01)
number of electron 325.9999771 magnetization
augmentation part 8.9433363 magnetization
Broyden mixing:
rms(total) = 0.61652E+00 rms(broyden)= 0.61180E+00
rms(prec ) = 0.66813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8364
2.1084 0.9079 0.9079 0.8181 0.8181 0.4892 0.3207 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37346.26459624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84714643
PAW double counting = 34859.52304417 -34190.24068706
entropy T*S EENTRO = -0.06011304
eigenvalues EBANDS = -2606.87766731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40316312 eV
energy without entropy = -444.34305008 energy(sigma->0) = -444.38312544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2134845E+00 (-0.1635614E+00)
number of electron 325.9999779 magnetization
augmentation part 9.1959445 magnetization
Broyden mixing:
rms(total) = 0.12243E+00 rms(broyden)= 0.11968E+00
rms(prec ) = 0.13548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
2.0402 1.8373 1.1213 0.7964 0.6343 0.6343 0.4965 0.3285 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37347.07677388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65797939
PAW double counting = 34692.41503236 -34022.99872341
entropy T*S EENTRO = -0.04073630
eigenvalues EBANDS = -2605.81616670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18967860 eV
energy without entropy = -444.14894230 energy(sigma->0) = -444.17609983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2330017E+00 (-0.1488920E+00)
number of electron 325.9999784 magnetization
augmentation part 9.3296245 magnetization
Broyden mixing:
rms(total) = 0.68362E+00 rms(broyden)= 0.67993E+00
rms(prec ) = 0.74608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
2.1533 2.1533 0.9884 0.7477 0.7477 0.6684 0.5862 0.3392 0.3392 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37344.86740439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77053768
PAW double counting = 34509.08633079 -33839.51955771
entropy T*S EENTRO = -0.03755792
eigenvalues EBANDS = -2608.52473866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42268026 eV
energy without entropy = -444.38512234 energy(sigma->0) = -444.41016096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2524189E+00 (-0.4662322E-01)
number of electron 325.9999781 magnetization
augmentation part 9.2906843 magnetization
Broyden mixing:
rms(total) = 0.31983E+00 rms(broyden)= 0.31857E+00
rms(prec ) = 0.35776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
2.1438 2.1438 1.0615 0.8961 0.8961 0.6411 0.6411 0.5369 0.3571 0.3571
0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37343.62749930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83315559
PAW double counting = 34528.26874303 -33858.66540662
entropy T*S EENTRO = -0.06690677
eigenvalues EBANDS = -2609.58205720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17026132 eV
energy without entropy = -444.10335455 energy(sigma->0) = -444.14795907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5252961E-02 (-0.2619057E-01)
number of electron 325.9999777 magnetization
augmentation part 9.1803390 magnetization
Broyden mixing:
rms(total) = 0.58568E-01 rms(broyden)= 0.51740E-01
rms(prec ) = 0.55015E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
2.3368 2.0445 2.0445 0.8266 0.8266 0.9164 0.5886 0.5886 0.5625 0.3600
0.3600 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37342.69879116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89385783
PAW double counting = 34603.25974430 -33933.69301394
entropy T*S EENTRO = -0.05973120
eigenvalues EBANDS = -2610.54729006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17551429 eV
energy without entropy = -444.11578309 energy(sigma->0) = -444.15560389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3669342E-01 (-0.3351401E-02)
number of electron 325.9999777 magnetization
augmentation part 9.1542562 magnetization
Broyden mixing:
rms(total) = 0.65450E-01 rms(broyden)= 0.64176E-01
rms(prec ) = 0.71871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
2.5535 2.0157 2.0157 0.8676 0.8676 0.8393 0.8393 0.5981 0.5981 0.5179
0.3589 0.3589 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37343.10020753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98312071
PAW double counting = 34729.93298452 -34060.40460503
entropy T*S EENTRO = -0.04473620
eigenvalues EBANDS = -2610.24847411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21220771 eV
energy without entropy = -444.16747150 energy(sigma->0) = -444.19729564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2866443E-02 (-0.3080359E-03)
number of electron 325.9999777 magnetization
augmentation part 9.1463073 magnetization
Broyden mixing:
rms(total) = 0.53849E-01 rms(broyden)= 0.53752E-01
rms(prec ) = 0.61325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
2.5257 2.1447 2.1447 0.9492 0.9492 1.0135 0.7560 0.7560 0.5793 0.5793
0.5478 0.3599 0.3599 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37342.84581541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02099488
PAW double counting = 34727.46695253 -34057.92459936
entropy T*S EENTRO = -0.05388168
eigenvalues EBANDS = -2610.54843505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21507415 eV
energy without entropy = -444.16119247 energy(sigma->0) = -444.19711359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9558472E-03 (-0.1031995E-02)
number of electron 325.9999777 magnetization
augmentation part 9.1741055 magnetization
Broyden mixing:
rms(total) = 0.12061E-01 rms(broyden)= 0.11569E-01
rms(prec ) = 0.15226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9928
2.6622 2.0938 2.0938 1.0074 1.0074 0.9366 0.9366 0.7752 0.7752 0.5809
0.5809 0.5241 0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37342.67360020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01181005
PAW double counting = 34710.00066305 -34040.44395502
entropy T*S EENTRO = -0.05609014
eigenvalues EBANDS = -2610.72456767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21603000 eV
energy without entropy = -444.15993985 energy(sigma->0) = -444.19733328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1890528E-02 (-0.1009076E-03)
number of electron 325.9999777 magnetization
augmentation part 9.1732638 magnetization
Broyden mixing:
rms(total) = 0.97784E-02 rms(broyden)= 0.96426E-02
rms(prec ) = 0.12239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
2.6807 2.2578 2.2578 1.2068 1.2068 0.8298 0.8298 0.9350 0.6203 0.6203
0.6849 0.6030 0.5653 0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37342.25506778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01752595
PAW double counting = 34696.63065109 -34027.06871851
entropy T*S EENTRO = -0.05842221
eigenvalues EBANDS = -2611.15359901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21792052 eV
energy without entropy = -444.15949831 energy(sigma->0) = -444.19844645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2298166E-02 (-0.1150159E-03)
number of electron 325.9999777 magnetization
augmentation part 9.1678590 magnetization
Broyden mixing:
rms(total) = 0.12982E-01 rms(broyden)= 0.12887E-01
rms(prec ) = 0.14434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
3.2271 2.4065 1.8404 1.8404 1.0870 1.0870 1.0041 0.8617 0.8617 0.7230
0.7230 0.5630 0.5630 0.5243 0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37341.71081580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02145643
PAW double counting = 34691.62323278 -34022.06544383
entropy T*S EENTRO = -0.05543105
eigenvalues EBANDS = -2611.70292716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22021869 eV
energy without entropy = -444.16478764 energy(sigma->0) = -444.20174167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2521901E-02 (-0.7022278E-04)
number of electron 325.9999777 magnetization
augmentation part 9.1667982 magnetization
Broyden mixing:
rms(total) = 0.11434E-01 rms(broyden)= 0.11419E-01
rms(prec ) = 0.12715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
4.0546 2.5874 1.9400 1.9400 1.0663 1.0663 0.8409 0.8409 0.8810 0.8810
0.7886 0.7886 0.5793 0.5793 0.5269 0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.95605074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02058818
PAW double counting = 34675.34405990 -34005.78227865
entropy T*S EENTRO = -0.05658423
eigenvalues EBANDS = -2612.46218499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22274059 eV
energy without entropy = -444.16615636 energy(sigma->0) = -444.20387918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1203923E-02 (-0.1027863E-03)
number of electron 325.9999777 magnetization
augmentation part 9.1756348 magnetization
Broyden mixing:
rms(total) = 0.11039E-01 rms(broyden)= 0.10913E-01
rms(prec ) = 0.12671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
4.1877 2.6052 1.7921 1.7921 1.1025 1.1025 1.1531 1.0339 1.0339 0.8424
0.8424 0.7354 0.7354 0.5791 0.5791 0.5266 0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.68140341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01332488
PAW double counting = 34670.82196526 -34001.25752886
entropy T*S EENTRO = -0.05902029
eigenvalues EBANDS = -2612.73099204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22394451 eV
energy without entropy = -444.16492422 energy(sigma->0) = -444.20427108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4997043E-03 (-0.2336977E-04)
number of electron 325.9999777 magnetization
augmentation part 9.1778279 magnetization
Broyden mixing:
rms(total) = 0.14005E-01 rms(broyden)= 0.13996E-01
rms(prec ) = 0.15903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
4.6513 2.6823 2.0304 2.0304 1.2991 1.2991 1.0289 1.0289 1.0721 0.8317
0.8317 0.8325 0.7284 0.7284 0.5764 0.5764 0.5268 0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.54145426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01167846
PAW double counting = 34674.25279207 -34004.68934985
entropy T*S EENTRO = -0.05867701
eigenvalues EBANDS = -2612.86914357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22444422 eV
energy without entropy = -444.16576721 energy(sigma->0) = -444.20488522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2644227E-03 (-0.2541658E-04)
number of electron 325.9999777 magnetization
augmentation part 9.1729085 magnetization
Broyden mixing:
rms(total) = 0.40660E-02 rms(broyden)= 0.40138E-02
rms(prec ) = 0.43782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
5.5915 2.7249 2.3772 1.7574 1.7574 1.0751 1.0751 1.0266 1.0266 1.0387
1.0387 0.8335 0.8335 0.7276 0.7276 0.5767 0.5767 0.5267 0.3596 0.3596
0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.30901365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01220260
PAW double counting = 34677.84793376 -34008.28809739
entropy T*S EENTRO = -0.05798120
eigenvalues EBANDS = -2613.09946271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22470864 eV
energy without entropy = -444.16672744 energy(sigma->0) = -444.20538158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2804263E-03 (-0.2390893E-04)
number of electron 325.9999777 magnetization
augmentation part 9.1698099 magnetization
Broyden mixing:
rms(total) = 0.70787E-02 rms(broyden)= 0.69959E-02
rms(prec ) = 0.77374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
6.0385 2.7319 2.6483 1.9615 1.9615 1.0065 1.0065 1.0193 1.0193 0.8372
0.8372 0.9461 0.8817 0.8817 0.7285 0.7285 0.5762 0.5762 0.5269 0.3596
0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.20472893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01278003
PAW double counting = 34683.17858168 -34013.62149286
entropy T*S EENTRO = -0.05635183
eigenvalues EBANDS = -2613.20348709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22498907 eV
energy without entropy = -444.16863723 energy(sigma->0) = -444.20620512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3960987E-04 (-0.4011582E-05)
number of electron 325.9999777 magnetization
augmentation part 9.1710748 magnetization
Broyden mixing:
rms(total) = 0.36468E-02 rms(broyden)= 0.36448E-02
rms(prec ) = 0.39402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
6.7170 2.9476 2.4417 1.8764 1.8764 1.0365 1.0365 1.1112 1.1112 1.1334
0.8382 0.8382 0.9286 0.9286 0.8927 0.7199 0.7199 0.5764 0.5764 0.5268
0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.21061399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01282898
PAW double counting = 34684.52167260 -34014.96409662
entropy T*S EENTRO = -0.05683735
eigenvalues EBANDS = -2613.19769224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22502868 eV
energy without entropy = -444.16819133 energy(sigma->0) = -444.20608290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.5567845E-04 (-0.2450452E-05)
number of electron 325.9999777 magnetization
augmentation part 9.1713334 magnetization
Broyden mixing:
rms(total) = 0.11055E-02 rms(broyden)= 0.10568E-02
rms(prec ) = 0.11967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
6.9575 2.9951 2.1650 2.1650 1.6743 1.6743 1.0068 1.0068 1.1469 1.0848
1.0848 0.9062 0.9062 0.8327 0.8327 0.8231 0.7228 0.7228 0.5763 0.5763
0.5268 0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.17003103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01171438
PAW double counting = 34683.01989898 -34013.46135380
entropy T*S EENTRO = -0.05735203
eigenvalues EBANDS = -2613.23767079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22508436 eV
energy without entropy = -444.16773232 energy(sigma->0) = -444.20596701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4244720E-04 (-0.4191572E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1712781 magnetization
Broyden mixing:
rms(total) = 0.11200E-02 rms(broyden)= 0.10967E-02
rms(prec ) = 0.11992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
7.2888 3.3010 2.4551 2.4551 1.7488 1.7488 1.5193 0.9593 0.9593 1.0095
1.0095 0.9760 0.9760 0.8357 0.8357 0.8410 0.8410 0.7278 0.7278 0.5763
0.5763 0.5268 0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.14286134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01091606
PAW double counting = 34681.60209743 -34012.04308295
entropy T*S EENTRO = -0.05764676
eigenvalues EBANDS = -2613.26425918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22512680 eV
energy without entropy = -444.16748004 energy(sigma->0) = -444.20591122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3398888E-04 (-0.8719696E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1721355 magnetization
Broyden mixing:
rms(total) = 0.13718E-02 rms(broyden)= 0.13659E-02
rms(prec ) = 0.15205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
7.3346 3.3555 2.3437 2.3437 1.7876 1.7876 1.4543 0.9939 0.9939 0.9797
0.9797 1.0305 1.0305 0.8356 0.8356 0.8487 0.8322 0.8322 0.7267 0.7267
0.5764 0.5764 0.5268 0.3596 0.3596 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.13752495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01062101
PAW double counting = 34681.48891450 -34011.92976476
entropy T*S EENTRO = -0.05770142
eigenvalues EBANDS = -2613.26941511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22516079 eV
energy without entropy = -444.16745938 energy(sigma->0) = -444.20592699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4488258E-05 (-0.4158094E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1721355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22667.78783573
-Hartree energ DENC = -37340.12854744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01112190
PAW double counting = 34682.06314989 -34012.50437898
entropy T*S EENTRO = -0.05751371
eigenvalues EBANDS = -2613.27870689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22516528 eV
energy without entropy = -444.16765157 energy(sigma->0) = -444.20599404
--------------------------------------------------------------------------------------------------------
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 -89.9369 2 -89.9609 3 -89.9352 4 -89.9316 5 -90.0675
6 -90.0801 7 -89.7992 8 -90.2695 9 -89.7946 10 -90.2638
11 -90.5150 12 -89.8997 13 -89.9342 14 -89.9100 15 -89.9863
16 -90.0779 17 -90.0473 18 -89.9145 19 -90.2610 20 -89.9232
21 -90.2716 22 -89.9313 23 -89.9715 24 -89.9334 25 -89.9300
26 -90.1413 27 -90.0784 28 -89.7730 29 -90.2743 30 -89.7943
31 -90.2614 32 -89.9055 33 -89.9322 34 -89.9075 35 -89.9792
36 -90.0171 37 -90.1435 38 -89.9355 39 -90.2592 40 -89.9479
41 -90.2706 42 -90.4314 43 -76.5744 44 -76.8595 45 -77.0374
46 -77.0398 47 -76.7970 48 -76.7051 49 -77.0383 50 -77.0386
51 -76.5398 52 -76.8363 53 -77.0311 54 -77.0364 55 -76.8378
56 -76.5990 57 -77.0398 58 -77.0345 59 -40.0275 60 -40.3368
61 -40.3701 62 -39.9884 63 -40.5660 64 -40.3677 65 -40.3390
66 -40.2653 67 -39.9842 68 -40.3440 69 -40.3673 70 -39.9809
71 -40.3685 72 -40.3361 73 -37.1669 74 -68.4941 75 -80.6537
76 -80.4257 77 -80.3684 78 -80.8044 79 -77.5915 80 -77.8143
E-fermi : -0.9912 XC(G=0): -5.5472 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0405 2.00000
2 -24.9297 2.00000
3 -24.4551 2.00000
4 -24.3543 2.00000
5 -21.7766 2.00000
6 -21.7334 2.00000
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19 -20.6210 2.00000
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21 -20.5087 2.00000
22 -20.4774 2.00000
23 -15.5221 2.00000
24 -12.4341 2.00000
25 -11.7530 2.00000
26 -11.4361 2.00000
27 -11.3590 2.00000
28 -11.0073 2.00000
29 -10.9908 2.00000
30 -10.8063 2.00000
31 -10.6707 2.00000
32 -10.4995 2.00000
33 -10.4759 2.00000
34 -10.3701 2.00000
35 -10.3667 2.00000
36 -10.2551 2.00000
37 -10.2349 2.00000
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39 -10.1254 2.00000
40 -10.1015 2.00000
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44 -9.6835 2.00000
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51 -8.9069 2.00000
52 -8.7680 2.00000
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55 -8.3789 2.00000
56 -8.1725 2.00000
57 -8.0500 2.00000
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65 -7.2005 2.00000
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70 -6.9337 2.00000
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73 -6.8177 2.00000
74 -6.7294 2.00000
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76 -6.5931 2.00000
77 -6.4691 2.00000
78 -6.3594 2.00000
79 -6.3035 2.00000
80 -6.0735 2.00000
81 -5.9451 2.00000
82 -5.9034 2.00000
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84 -5.7793 2.00000
85 -5.7355 2.00000
86 -5.6921 2.00000
87 -5.6546 2.00000
88 -5.6115 2.00000
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91 -5.3744 2.00000
92 -5.3247 2.00000
93 -5.1934 2.00000
94 -5.1451 2.00000
95 -5.1037 2.00000
96 -5.0633 2.00000
97 -5.0621 2.00000
98 -5.0191 2.00000
99 -4.9364 2.00000
100 -4.8616 2.00000
101 -4.8312 2.00000
102 -4.8039 2.00000
103 -4.7676 2.00000
104 -4.7526 2.00000
105 -4.7041 2.00000
106 -4.6972 2.00000
107 -4.6716 2.00000
108 -4.6225 2.00000
109 -4.5883 2.00000
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112 -4.4836 2.00000
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115 -4.4024 2.00000
116 -4.2937 2.00000
117 -4.2388 2.00000
118 -4.1829 2.00000
119 -4.1797 2.00000
120 -4.1114 2.00000
121 -4.1002 2.00000
122 -4.0617 2.00000
123 -3.8260 2.00000
124 -3.8096 2.00000
125 -3.7834 2.00000
126 -3.7692 2.00000
127 -3.6742 2.00000
128 -3.6008 2.00000
129 -3.5817 2.00000
130 -3.5530 2.00000
131 -3.5369 2.00000
132 -3.5129 2.00000
133 -3.2723 2.00000
134 -3.2381 2.00000
135 -3.1922 2.00000
136 -2.7222 2.00000
137 -2.6950 2.00000
138 -2.6270 2.00000
139 -2.5302 2.00000
140 -2.4039 2.00000
141 -2.4014 2.00000
142 -2.3925 2.00000
143 -2.3681 2.00000
144 -2.3207 2.00000
145 -2.3143 2.00000
146 -2.3031 2.00000
147 -2.2637 2.00000
148 -2.2354 2.00000
149 -2.1936 2.00000
150 -2.1714 2.00000
151 -2.0464 2.00000
152 -2.0347 2.00000
153 -2.0173 2.00000
154 -1.8789 2.00000
155 -1.8572 2.00000
156 -1.8235 2.00000
157 -1.7178 2.00000
158 -1.5242 2.00108
159 -1.5090 2.00154
160 -1.2759 2.06176
161 -1.1192 1.87401
162 -1.0544 1.50636
163 -0.9691 0.81384
164 -0.7260 -0.06818
165 0.2335 -0.00000
166 0.5486 -0.00000
167 0.5577 -0.00000
168 0.6283 -0.00000
169 0.6313 -0.00000
170 0.6377 -0.00000
171 0.8081 -0.00000
172 0.8329 -0.00000
173 0.8760 -0.00000
174 0.9171 -0.00000
175 0.9836 -0.00000
176 1.1256 -0.00000
177 1.1449 -0.00000
178 1.2912 -0.00000
179 1.4750 -0.00000
180 1.5032 -0.00000
181 1.6186 -0.00000
182 1.6228 -0.00000
183 1.9882 -0.00000
184 1.9979 -0.00000
185 2.0658 -0.00000
186 2.1410 -0.00000
187 2.1683 -0.00000
188 2.1983 -0.00000
189 2.3199 -0.00000
190 2.3691 -0.00000
191 2.3863 -0.00000
192 2.4141 -0.00000
193 2.4422 -0.00000
194 2.4783 -0.00000
195 2.4896 -0.00000
196 2.7281 -0.00000
197 2.7328 -0.00000
198 2.7956 -0.00000
199 2.8986 -0.00000
200 3.0707 -0.00000
201 3.0970 -0.00000
202 3.1093 -0.00000
203 3.1122 -0.00000
204 3.1267 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0389 2.00000
2 -24.9302 2.00000
3 -24.4545 2.00000
4 -24.3538 2.00000
5 -21.7163 2.00000
6 -21.6193 2.00000
7 -21.6178 2.00000
8 -21.5864 2.00000
9 -21.5846 2.00000
10 -21.4794 2.00000
11 -21.4634 2.00000
12 -21.0978 2.00000
13 -20.9262 2.00000
14 -20.9248 2.00000
15 -20.8859 2.00000
16 -20.8836 2.00000
17 -20.8092 2.00000
18 -20.6652 2.00000
19 -20.6556 2.00000
20 -20.6160 2.00000
21 -20.5181 2.00000
22 -20.5080 2.00000
23 -15.5214 2.00000
24 -11.9077 2.00000
25 -11.8981 2.00000
26 -11.2806 2.00000
27 -11.2591 2.00000
28 -11.0477 2.00000
29 -11.0113 2.00000
30 -10.8987 2.00000
31 -10.8895 2.00000
32 -10.7914 2.00000
33 -10.6926 2.00000
34 -10.6041 2.00000
35 -10.5829 2.00000
36 -10.4026 2.00000
37 -10.3689 2.00000
38 -10.3615 2.00000
39 -10.3165 2.00000
40 -9.7775 2.00000
41 -9.7654 2.00000
42 -9.7360 2.00000
43 -9.6366 2.00000
44 -9.6306 2.00000
45 -9.4956 2.00000
46 -9.4620 2.00000
47 -9.4605 2.00000
48 -9.4175 2.00000
49 -9.3800 2.00000
50 -8.7479 2.00000
51 -8.7311 2.00000
52 -8.6922 2.00000
53 -8.5290 2.00000
54 -8.5207 2.00000
55 -8.4394 2.00000
56 -8.3258 2.00000
57 -8.1177 2.00000
58 -7.8902 2.00000
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60 -7.6185 2.00000
61 -7.6077 2.00000
62 -7.5418 2.00000
63 -7.5182 2.00000
64 -7.3783 2.00000
65 -7.2778 2.00000
66 -7.0094 2.00000
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68 -6.8791 2.00000
69 -6.7923 2.00000
70 -6.7425 2.00000
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72 -6.6534 2.00000
73 -6.5727 2.00000
74 -6.4296 2.00000
75 -6.1676 2.00000
76 -6.0930 2.00000
77 -6.0409 2.00000
78 -6.0304 2.00000
79 -5.9787 2.00000
80 -5.9226 2.00000
81 -5.8573 2.00000
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83 -5.7234 2.00000
84 -5.6450 2.00000
85 -5.5958 2.00000
86 -5.5562 2.00000
87 -5.5346 2.00000
88 -5.4995 2.00000
89 -5.4644 2.00000
90 -5.4393 2.00000
91 -5.4210 2.00000
92 -5.3769 2.00000
93 -5.3246 2.00000
94 -5.2603 2.00000
95 -5.2292 2.00000
96 -5.1720 2.00000
97 -5.0688 2.00000
98 -5.0553 2.00000
99 -5.0207 2.00000
100 -5.0083 2.00000
101 -4.9617 2.00000
102 -4.9444 2.00000
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104 -4.7829 2.00000
105 -4.7730 2.00000
106 -4.7468 2.00000
107 -4.7222 2.00000
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110 -4.5806 2.00000
111 -4.5685 2.00000
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113 -4.4747 2.00000
114 -4.3995 2.00000
115 -4.3841 2.00000
116 -4.3289 2.00000
117 -4.3094 2.00000
118 -4.2576 2.00000
119 -4.2462 2.00000
120 -4.1328 2.00000
121 -4.1279 2.00000
122 -4.0419 2.00000
123 -4.0034 2.00000
124 -3.9717 2.00000
125 -3.9360 2.00000
126 -3.9026 2.00000
127 -3.8801 2.00000
128 -3.7527 2.00000
129 -3.7153 2.00000
130 -3.5205 2.00000
131 -3.5015 2.00000
132 -3.4314 2.00000
133 -3.4060 2.00000
134 -3.3417 2.00000
135 -3.3272 2.00000
136 -3.2031 2.00000
137 -3.1692 2.00000
138 -3.1501 2.00000
139 -3.1423 2.00000
140 -3.0964 2.00000
141 -2.9645 2.00000
142 -2.9459 2.00000
143 -2.7580 2.00000
144 -2.6928 2.00000
145 -2.4096 2.00000
146 -2.4053 2.00000
147 -2.3123 2.00000
148 -2.2918 2.00000
149 -2.2549 2.00000
150 -2.2195 2.00000
151 -2.1839 2.00000
152 -2.1575 2.00000
153 -2.1155 2.00000
154 -2.0951 2.00000
155 -1.9971 2.00000
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157 -1.9172 2.00000
158 -1.9045 2.00000
159 -1.8540 2.00000
160 -1.7743 2.00000
161 -1.7563 2.00000
162 -1.5067 2.00163
163 -1.1162 1.86192
164 -0.9780 0.88877
165 0.3015 -0.00000
166 0.3049 -0.00000
167 0.7655 -0.00000
168 0.7715 -0.00000
169 1.4634 -0.00000
170 1.4876 -0.00000
171 1.5406 -0.00000
172 1.5479 -0.00000
173 1.5598 -0.00000
174 1.5783 -0.00000
175 1.7141 -0.00000
176 1.7214 -0.00000
177 1.9065 -0.00000
178 1.9220 -0.00000
179 2.1191 -0.00000
180 2.1321 -0.00000
181 2.1838 -0.00000
182 2.1956 -0.00000
183 2.2845 -0.00000
184 2.2940 -0.00000
185 2.3048 -0.00000
186 2.3187 -0.00000
187 2.3359 -0.00000
188 2.3430 -0.00000
189 2.5258 -0.00000
190 2.5332 -0.00000
191 2.5588 -0.00000
192 2.5667 -0.00000
193 2.7338 -0.00000
194 2.7559 -0.00000
195 3.2501 -0.00000
196 3.2584 -0.00000
197 3.3469 -0.00000
198 3.3544 -0.00000
199 3.4156 -0.00000
200 3.4264 -0.00000
201 3.4496 -0.00000
202 3.4505 -0.00000
203 3.5510 -0.00000
204 3.6009 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0400 2.00000
2 -24.9292 2.00000
3 -24.4548 2.00000
4 -24.3540 2.00000
5 -21.7595 2.00000
6 -21.7513 2.00000
7 -21.7166 2.00000
8 -21.6445 2.00000
9 -21.2456 2.00000
10 -21.2449 2.00000
11 -21.2419 2.00000
12 -21.2391 2.00000
13 -21.0999 2.00000
14 -21.0737 2.00000
15 -21.0399 2.00000
16 -20.8070 2.00000
17 -20.7841 2.00000
18 -20.7642 2.00000
19 -20.6260 2.00000
20 -20.5232 2.00000
21 -20.5085 2.00000
22 -20.4919 2.00000
23 -15.5221 2.00000
24 -12.1858 2.00000
25 -12.1530 2.00000
26 -11.5429 2.00000
27 -11.5006 2.00000
28 -10.8973 2.00000
29 -10.8316 2.00000
30 -10.4787 2.00000
31 -10.4221 2.00000
32 -10.4124 2.00000
33 -10.4039 2.00000
34 -10.3265 2.00000
35 -10.2488 2.00000
36 -10.2320 2.00000
37 -10.2105 2.00000
38 -10.2081 2.00000
39 -10.1641 2.00000
40 -10.1356 2.00000
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45 -9.7175 2.00000
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50 -8.8921 2.00000
51 -8.8597 2.00000
52 -8.8433 2.00000
53 -8.7990 2.00000
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soft charge-density along one line, 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 28720.88329-34246.41795 28193.25681 84.16597 -47.00623 -59.57443
Hartree 33115.88930-27923.45529 32147.67574 59.32556 -39.51293 -52.97347
E(xc) -1327.40951 -1328.93390 -1327.00427 0.00079 0.19403 -0.17810
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Kinetic 4559.72024 4536.94157 4512.34360 4.33725 7.18924 1.14670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9425649 -20.6921887 -19.8284094 -1.2228195 -0.0836499 -0.6385358
in kB -4.5267916 -15.7624236 -15.1044335 -0.9314916 -0.0637209 -0.4864092
external PRESSURE = -11.7978829 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.622E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.621E+01 0.487E-04 0.260E-03 -.890E-04
0.262E+02 0.624E+03 -.501E+02 -.500E+02 -.645E+03 0.566E+02 0.239E+02 0.210E+02 -.646E+01 0.395E-04 -.597E-03 -.559E-03
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-.253E+02 -.354E+03 -.784E+02 0.596E+02 0.362E+03 0.702E+02 -.342E+02 -.670E+01 0.783E+01 0.119E-03 0.616E-03 -.874E-03
0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.644E+03 -.568E+02 0.239E+02 0.209E+02 0.637E+01 0.371E-04 -.883E-03 0.128E-03
0.259E+02 0.619E+03 -.503E+02 -.496E+02 -.639E+03 0.562E+02 0.237E+02 0.206E+02 -.588E+01 0.528E-04 0.634E-04 0.516E-03
0.386E+02 -.308E+03 0.449E+02 -.649E+02 0.308E+03 -.224E+02 0.263E+02 0.159E+00 -.224E+02 -.268E-03 0.108E-02 0.246E-03
-.477E+02 -.439E+03 -.210E+02 0.700E+02 0.461E+03 0.267E+02 -.223E+02 -.213E+02 -.576E+01 -.134E-03 0.289E-03 0.666E-03
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.615E+01 0.298E-05 0.305E-03 -.984E-04
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.643E+01 0.237E-04 -.631E-03 -.558E-03
-.451E+02 -.448E+03 0.697E+01 0.674E+02 0.468E+03 -.131E+02 -.224E+02 -.206E+02 0.611E+01 -.274E-03 -.353E-03 -.183E-03
-.161E+01 -.205E+03 -.152E+02 0.759E+00 0.202E+03 -.196E+01 0.799E+00 0.337E+01 0.171E+02 -.224E-03 0.930E-03 -.832E-03
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.644E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 0.177E-04 -.843E-03 0.130E-03
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.469E-05 0.657E-05 0.509E-03
0.397E+02 -.855E+02 0.312E+02 -.447E+02 0.864E+02 -.356E+02 0.504E+01 -.911E+00 0.444E+01 -.648E-04 -.212E-04 0.351E-04
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.353E+02 -.527E+01 0.841E+00 -.465E+01 0.182E-04 0.402E-04 0.389E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.881E+00 0.469E+01 0.324E-04 -.126E-03 -.847E-04
0.418E+02 -.864E+02 -.284E+02 -.469E+02 0.875E+02 0.327E+02 0.509E+01 -.115E+01 -.440E+01 -.482E-04 -.688E-06 0.981E-04
0.499E+02 -.115E+03 -.689E+01 -.562E+02 0.121E+03 0.510E+01 0.619E+01 -.536E+01 0.171E+01 -.837E-04 0.209E-03 -.190E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.877E+00 -.469E+01 0.172E-04 -.136E-03 -.110E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.873E+00 0.464E+01 0.322E-04 0.233E-04 0.388E-04
-.330E+02 -.119E+03 0.252E+02 0.381E+02 0.125E+03 -.257E+02 -.523E+01 -.601E+01 0.396E+00 0.381E-04 0.286E-03 0.619E-04
0.376E+02 -.827E+02 0.295E+02 -.428E+02 0.837E+02 -.338E+02 0.514E+01 -.970E+00 0.436E+01 -.291E-04 0.422E-04 0.533E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.354E+02 -.527E+01 0.854E+00 -.466E+01 0.239E-04 0.317E-04 0.454E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.879E+00 0.470E+01 0.347E-04 -.127E-03 -.917E-04
0.346E+02 -.859E+02 -.326E+02 -.396E+02 0.870E+02 0.370E+02 0.502E+01 -.105E+01 -.440E+01 -.147E-03 0.822E-05 0.111E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.874E+00 -.469E+01 0.329E-04 -.143E-03 0.305E-06
-.412E+02 0.109E+03 0.304E+02 0.464E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.465E+01 -.123E-04 0.239E-04 0.672E-04
0.528E+01 -.590E+02 -.122E+01 -.446E+01 0.549E+02 -.116E+00 -.103E+01 0.552E+01 0.162E+01 0.285E-03 -.249E-03 -.401E-03
0.203E+02 -.486E+03 -.274E+02 -.232E+02 0.498E+03 0.293E+02 0.274E+01 -.115E+02 -.245E+01 0.711E-03 0.740E-03 -.108E-02
-.210E+03 -.754E+03 -.738E+02 0.251E+03 0.767E+03 0.673E+02 -.419E+02 -.140E+02 0.656E+01 -.660E-03 0.127E-02 -.184E-02
-.239E+01 -.757E+03 0.343E+03 0.869E+01 0.775E+03 -.388E+03 -.626E+01 -.189E+02 0.449E+02 0.115E-02 0.116E-02 0.196E-02
0.474E+02 -.780E+03 -.328E+03 -.576E+02 0.796E+03 0.371E+03 0.102E+02 -.164E+02 -.432E+02 0.243E-04 0.382E-03 -.224E-02
0.189E+03 -.743E+03 0.397E+02 -.227E+03 0.755E+03 -.316E+02 0.387E+02 -.116E+02 -.813E+01 0.217E-03 0.125E-02 0.358E-03
0.866E+02 -.843E+03 -.121E+03 -.928E+02 0.884E+03 0.131E+03 0.611E+01 -.421E+02 -.957E+01 0.114E-02 -.761E-03 -.154E-02
-.158E+03 -.817E+03 0.212E+03 0.161E+03 0.822E+03 -.214E+03 -.268E+01 -.587E+01 0.300E+01 0.246E-03 -.876E-03 0.749E-03
-----------------------------------------------------------------------------------------------
-.750E+02 0.534E+02 0.200E+02 0.114E-12 -.455E-12 0.000E+00 0.750E+02 -.534E+02 -.200E+02 0.331E-02 0.493E-02 -.477E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50079 7.77659 0.68306 0.003879 0.005047 -0.007188
6.50502 9.75364 4.81995 -0.019753 0.026103 0.001613
0.75330 7.77532 2.09173 0.003743 -0.003364 0.011662
0.75558 9.70357 3.44504 -0.003254 0.020686 0.011470
6.55774 13.70670 4.73379 0.006057 -0.073329 -0.035889
0.79712 13.61369 3.33348 -0.091090 -0.053062 -0.067386
6.51233 11.61810 0.69753 -0.007406 -0.005537 0.021978
6.47550 5.80701 4.79199 0.004433 -0.005581 0.017063
0.76416 11.61125 2.09438 -0.036745 -0.004373 -0.043665
0.72710 5.78814 3.40198 0.002397 -0.008706 -0.010991
2.59000 16.67539 5.66585 -0.313754 -0.084226 -0.065262
6.50399 7.79201 6.11767 0.002957 -0.006351 -0.003128
6.50641 9.71335 10.17620 0.011421 0.049127 -0.005560
0.75718 7.80434 7.51854 0.005134 0.009154 0.015071
0.76228 9.78728 8.80255 -0.001543 -0.026882 0.006069
6.50985 13.61947 10.27761 0.136748 -0.016040 0.057625
0.78008 13.73744 8.91321 -0.149799 -0.906266 0.492406
6.51415 11.75184 6.09924 -0.001233 0.002447 -0.037450
6.47507 5.78640 10.21654 0.006600 -0.012136 0.008551
0.76027 11.78597 7.51558 -0.000919 0.032983 0.008240
0.72863 5.80786 8.83136 0.002759 0.004765 -0.029811
2.66920 7.77660 0.68317 -0.004054 -0.011097 -0.011397
2.67148 9.76145 4.81961 0.015988 -0.015239 -0.006836
4.58482 7.77491 2.09061 -0.001993 0.017754 0.021205
4.58920 9.70345 3.44522 0.001927 0.030252 0.004348
2.71508 13.66694 4.69879 -0.020038 0.263889 0.158252
4.64052 13.63355 3.34143 0.090633 -0.054264 -0.007874
2.68293 11.60498 0.71685 0.013821 -0.021383 0.030985
2.64383 5.80244 4.79003 0.002137 0.007214 0.021530
4.60270 11.61996 2.10275 0.043956 0.001999 -0.029368
4.56012 5.79023 3.40240 -0.002157 -0.013573 -0.012762
2.67092 7.79218 6.11415 -0.000063 0.000055 -0.012922
2.67722 9.71499 10.18082 -0.011887 0.001702 -0.009076
4.58646 7.79843 7.51627 -0.003219 -0.002897 0.004422
4.58998 9.77330 8.80284 0.003609 0.000822 -0.017471
2.67540 13.59305 10.31014 -0.048939 -0.027676 0.054895
4.57027 13.67070 8.92731 0.073323 0.169177 -0.126261
2.67447 11.75998 6.09926 -0.006030 -0.160050 0.027096
2.64416 5.78557 10.21710 -0.003690 -0.010153 0.014981
4.59296 11.76446 7.50458 0.008478 -0.071817 0.013493
4.55966 5.80524 8.83029 -0.002764 0.001362 -0.021928
4.61152 16.72224 8.01066 0.541617 -0.155985 0.451233
2.71161 15.01521 5.64546 -0.006237 0.320269 -0.177125
0.85414 14.93163 2.29475 -0.036293 0.031699 -0.054911
2.55921 4.50514 5.86528 0.007918 0.016702 -0.003607
0.64101 4.47989 2.34016 0.006628 0.007876 0.001114
2.77828 14.90675 0.50760 -0.035113 0.064734 0.095333
0.97377 15.15508 8.15907 0.104884 0.643640 -0.356500
2.55772 4.48086 0.44556 0.008465 0.004782 -0.000982
0.64346 4.52144 7.74303 0.008799 0.011777 0.006802
6.54394 15.03680 5.70326 0.059193 0.111111 0.062758
4.70848 14.93621 2.28905 -0.046639 0.034291 -0.019745
6.38941 4.51099 5.86824 0.007506 0.003838 -0.004025
4.47485 4.48318 2.33952 0.007068 -0.001109 0.001608
6.60274 14.93035 0.48700 -0.021081 0.037311 0.004366
4.56350 15.06278 8.05677 -0.048003 0.291450 0.013374
6.39015 4.48183 0.44484 0.005224 0.002393 0.000520
4.47428 4.51659 7.74533 0.009231 0.005116 0.002916
0.08849 15.03070 1.63922 0.037450 -0.010683 0.045323
7.15063 4.42414 6.51939 -0.003186 -0.002048 -0.004408
1.40015 4.38817 1.68903 -0.003716 -0.002371 0.004845
2.01024 15.03999 1.15207 0.037468 -0.013379 -0.036413
0.23253 15.75601 7.97010 -0.173002 0.241823 -0.076913
7.14900 4.39067 1.09662 -0.004407 -0.003086 -0.005204
1.40578 4.42971 7.09363 -0.006098 0.000080 0.008320
7.20710 15.76031 5.63028 -0.084041 -0.019066 -0.032847
3.93141 15.04282 1.64935 0.027351 0.010125 0.016399
3.31970 4.41655 6.51687 -0.004858 0.003354 -0.007336
5.23347 4.39180 1.68776 -0.002860 -0.003941 0.003867
5.83715 15.04966 1.13935 0.022456 -0.011960 -0.026987
3.31682 4.39014 1.09691 -0.003630 -0.002805 -0.004499
5.23597 4.42755 7.09484 -0.003279 -0.001269 0.005660
3.34256 18.89077 7.09443 -0.208701 1.421368 0.281410
3.58493 17.34664 6.84609 -0.117352 0.144161 -0.588999
6.17128 17.08731 7.80783 -0.224512 -0.102469 0.033993
2.76776 17.20430 4.17412 0.047491 -0.183883 0.101488
4.27025 17.22877 9.50147 0.029491 -0.151130 -0.477780
0.99450 16.93262 5.95242 0.517433 -0.061503 -0.064128
3.17247 19.85322 7.35593 -0.142848 -0.810161 0.137801
4.56197 18.87996 5.53057 -0.019488 -0.921591 0.222548
-----------------------------------------------------------------------------------
total drift: 0.007632 0.004178 0.020526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2251652807 eV
energy without entropy= -444.1676515725 energy(sigma->0) = -444.20599404
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.724 0.925 0.061 1.709
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.922 0.168 1.795
6 0.711 0.926 0.153 1.790
7 0.727 0.934 0.058 1.718
8 0.706 0.915 0.148 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.622 0.929 0.459 2.011
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.726 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.712 0.920 0.152 1.783
17 0.707 0.934 0.181 1.822
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.054 1.695
21 0.706 0.914 0.148 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.725 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.921 0.170 1.796
27 0.711 0.921 0.153 1.786
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.768
30 0.726 0.935 0.058 1.719
31 0.706 0.916 0.149 1.772
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.931 0.155 1.797
37 0.705 0.920 0.171 1.796
38 0.726 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.623 0.938 0.469 2.030
43 1.239 2.958 0.005 4.202
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 1.245 2.959 0.010 4.215
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.962 0.005 4.205
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.138 0.006 0.000 0.145
73 0.124 0.006 0.000 0.131
74 0.996 2.106 0.006 3.109
75 1.473 3.749 0.005 5.227
76 1.475 3.746 0.006 5.228
77 1.475 3.743 0.005 5.223
78 1.472 3.748 0.005 5.224
79 1.473 3.724 0.006 5.203
80 1.495 3.570 0.001 5.066
--------------------------------------------------
tot 61.82 110.31 5.00 177.12
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 786.584
User time (sec): 784.525
System time (sec): 2.060
Elapsed time (sec): 786.726
Maximum memory used (kb): 1598624.
Average memory used (kb): N/A
Minor page faults: 183725
Major page faults: 0
Voluntary context switches: 8545