iterations/neb0_image05_iter50_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 19:24:16
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 0.849 0.307 0.064- 13 2.36 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.541 0.437- 51 1.68 27 2.35 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.34 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.329 0.655 0.517- 76 1.59 78 1.61 43 1.62 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.693- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.850 0.538 0.947- 55 1.69 17 2.36 37 2.36 7 2.38
17 0.104 0.542 0.825- 48 1.67 36 2.33 16 2.36 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.431- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.607 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.34 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.349 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.35
37 0.596 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39
38 0.349 0.463 0.565- 40 2.36 20 2.36 26 2.37 23 2.37
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.59 75 1.59 56 1.61 74 1.77
43 0.352 0.592 0.520- 11 1.62 26 1.68
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.138 0.601 0.759- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.98 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.61 37 1.68
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 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.037 0.620 0.730- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.424 0.754 0.662- 79 0.97
74 0.481 0.686 0.616- 80 1.48 11 1.76 42 1.77
75 0.805 0.678 0.718- 42 1.59
76 0.342 0.680 0.383- 11 1.59
77 0.544 0.684 0.863- 42 1.59
78 0.135 0.671 0.562- 11 1.61
79 0.415 0.792 0.681- 73 0.97
80 0.602 0.715 0.534- 74 1.48
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)
0.848671410 0.307399120 0.063546650
0.849407630 0.385168400 0.444063600
0.098637110 0.307270270 0.192410230
0.098750840 0.383446750 0.318163300
0.855327580 0.540525560 0.436555020
0.102518000 0.537352140 0.307591850
0.849624430 0.458974200 0.064860600
0.845129430 0.229531100 0.442008330
0.099341060 0.458569250 0.191695020
0.094981490 0.228774450 0.314085310
0.328514810 0.655353870 0.517312090
0.849075260 0.307872390 0.565199380
0.849287860 0.383888900 0.938434520
0.099053000 0.308582910 0.693387650
0.099704170 0.386892000 0.813181630
0.849963510 0.538118090 0.947073810
0.103903280 0.541863060 0.824581750
0.850533500 0.463804860 0.563594210
0.845057530 0.228749470 0.942526120
0.099048600 0.465837820 0.692482140
0.095222360 0.229655330 0.815120990
0.348737270 0.307415680 0.063578260
0.348826000 0.385356380 0.443650790
0.598695370 0.307429730 0.192455980
0.599532490 0.383583850 0.318579800
0.354098050 0.537512480 0.430923640
0.607191320 0.538358760 0.308808240
0.350886340 0.458328400 0.067698250
0.345026570 0.229400880 0.441837400
0.601343000 0.459122810 0.193233330
0.595091750 0.228987510 0.314209550
0.348639420 0.307884810 0.564784020
0.349667340 0.383993880 0.939017490
0.598713120 0.308224270 0.692879210
0.599242400 0.386147740 0.813028640
0.349379550 0.536446960 0.951527470
0.596141070 0.539725920 0.823876140
0.349005700 0.463499200 0.564616750
0.345169020 0.228734380 0.942647320
0.600009220 0.464465630 0.690978460
0.595036950 0.229493000 0.814944140
0.608581850 0.659019700 0.736029440
0.351602770 0.591916150 0.520264720
0.111256270 0.590179020 0.212449230
0.334328550 0.177929290 0.540824690
0.084022860 0.176941190 0.216134770
0.363313860 0.589154640 0.046260480
0.137621480 0.600676660 0.758873820
0.334156940 0.177029320 0.040931530
0.084392530 0.178734810 0.714606860
0.851913980 0.593553480 0.528959110
0.613327140 0.590817820 0.212923250
0.834155740 0.178133840 0.541164870
0.584325930 0.177210980 0.216104690
0.860916230 0.590262940 0.044145790
0.589844930 0.595760340 0.741157400
0.834226650 0.177055810 0.040825910
0.584232540 0.178444870 0.714817000
0.012298980 0.593123640 0.151175600
0.933214430 0.175077410 0.601514550
0.182841930 0.173659840 0.155801980
0.263255210 0.593495450 0.105717370
0.036630450 0.620471330 0.729832310
0.933021810 0.173770540 0.101189390
0.183613110 0.175418010 0.654447480
0.941016110 0.620835840 0.518613280
0.513311580 0.593386700 0.152216450
0.433308860 0.174761910 0.601173250
0.683095360 0.173910280 0.155741330
0.761917690 0.593811590 0.105191340
0.432965440 0.173796170 0.101281210
0.683393490 0.175258320 0.654565640
0.424021700 0.754395030 0.661726290
0.480570330 0.685745140 0.615747110
0.804937180 0.678298120 0.717686250
0.341864110 0.679863310 0.382949530
0.543710730 0.683720260 0.862764060
0.135260960 0.670871900 0.562001220
0.415090680 0.791682580 0.681458200
0.602297390 0.714517900 0.533834870
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)
0.84867141 0.30739912 0.06354665
0.84940763 0.38516840 0.44406360
0.09863711 0.30727027 0.19241023
0.09875084 0.38344675 0.31816330
0.85532758 0.54052556 0.43655502
0.10251800 0.53735214 0.30759185
0.84962443 0.45897420 0.06486060
0.84512943 0.22953110 0.44200833
0.09934106 0.45856925 0.19169502
0.09498149 0.22877445 0.31408531
0.32851481 0.65535387 0.51731209
0.84907526 0.30787239 0.56519938
0.84928786 0.38388890 0.93843452
0.09905300 0.30858291 0.69338765
0.09970417 0.38689200 0.81318163
0.84996351 0.53811809 0.94707381
0.10390328 0.54186306 0.82458175
0.85053350 0.46380486 0.56359421
0.84505753 0.22874947 0.94252612
0.09904860 0.46583782 0.69248214
0.09522236 0.22965533 0.81512099
0.34873727 0.30741568 0.06357826
0.34882600 0.38535638 0.44365079
0.59869537 0.30742973 0.19245598
0.59953249 0.38358385 0.31857980
0.35409805 0.53751248 0.43092364
0.60719132 0.53835876 0.30880824
0.35088634 0.45832840 0.06769825
0.34502657 0.22940088 0.44183740
0.60134300 0.45912281 0.19323333
0.59509175 0.22898751 0.31420955
0.34863942 0.30788481 0.56478402
0.34966734 0.38399388 0.93901749
0.59871312 0.30822427 0.69287921
0.59924240 0.38614774 0.81302864
0.34937955 0.53644696 0.95152747
0.59614107 0.53972592 0.82387614
0.34900570 0.46349920 0.56461675
0.34516902 0.22873438 0.94264732
0.60000922 0.46446563 0.69097846
0.59503695 0.22949300 0.81494414
0.60858185 0.65901970 0.73602944
0.35160277 0.59191615 0.52026472
0.11125627 0.59017902 0.21244923
0.33432855 0.17792929 0.54082469
0.08402286 0.17694119 0.21613477
0.36331386 0.58915464 0.04626048
0.13762148 0.60067666 0.75887382
0.33415694 0.17702932 0.04093153
0.08439253 0.17873481 0.71460686
0.85191398 0.59355348 0.52895911
0.61332714 0.59081782 0.21292325
0.83415574 0.17813384 0.54116487
0.58432593 0.17721098 0.21610469
0.86091623 0.59026294 0.04414579
0.58984493 0.59576034 0.74115740
0.83422665 0.17705581 0.04082591
0.58423254 0.17844487 0.71481700
0.01229898 0.59312364 0.15117560
0.93321443 0.17507741 0.60151455
0.18284193 0.17365984 0.15580198
0.26325521 0.59349545 0.10571737
0.03663045 0.62047133 0.72983231
0.93302181 0.17377054 0.10118939
0.18361311 0.17541801 0.65444748
0.94101611 0.62083584 0.51861328
0.51331158 0.59338670 0.15221645
0.43330886 0.17476191 0.60117325
0.68309536 0.17391028 0.15574133
0.76191769 0.59381159 0.10519134
0.43296544 0.17379617 0.10128121
0.68339349 0.17525832 0.65456564
0.42402170 0.75439503 0.66172629
0.48057033 0.68574514 0.61574711
0.80493718 0.67829812 0.71768625
0.34186411 0.67986331 0.38294953
0.54371073 0.68372026 0.86276406
0.13526096 0.67087190 0.56200122
0.41509068 0.79168258 0.68145820
0.60229739 0.71451790 0.53383487
position of ions in cartesian coordinates (Angst):
6.50345388 7.78525159 0.68867157
6.50909561 9.75485193 4.81243269
0.75586604 7.78198831 2.08519969
0.75673756 9.71124908 3.44801840
6.55446078 13.68945844 4.73106026
0.78560569 13.60908777 3.33345285
6.51075697 11.62407238 0.70291119
6.47631134 5.81315054 4.79015919
0.76126048 11.61381654 2.07744877
0.72785266 5.79398748 3.40382417
2.51744184 16.59762318 5.60624562
6.50654862 7.79723772 6.12521263
6.50817780 9.72244706 10.17005889
0.75905304 7.81523250 7.51442224
0.76404303 9.79850417 8.81266075
6.51335537 13.62848637 10.26368512
0.79622122 13.72333223 8.93620682
6.51772326 11.74641465 6.10781699
6.47576036 5.79335483 10.21440062
0.75901933 11.79790180 7.50460900
0.72969847 5.81629682 8.83367810
2.67240857 7.78567099 0.68901413
2.67308852 9.75961275 4.80795896
4.58786249 7.78602683 2.08569549
4.59427742 9.71472130 3.45253212
2.71348877 13.61314857 4.67003153
4.65296780 13.63458163 3.34663519
2.68887711 11.60771672 0.73366354
2.64397311 5.80985257 4.78830678
4.60815154 11.62783611 2.09411984
4.56024759 5.79938348 3.40517059
2.67165874 7.79755228 6.12071127
2.67953579 9.72510580 10.17637668
4.58799851 7.80614951 7.50891215
4.59205444 9.77965489 8.81100276
2.67733043 13.58616300 10.31195059
4.56828863 13.66920660 8.92855994
2.67446558 11.73867344 6.11889852
2.64506472 5.79297265 10.21571410
4.59793065 11.76314944 7.48831323
4.55982765 5.81218562 8.83176153
4.66362357 16.69046473 7.97654241
2.69436719 14.99098680 5.63824404
0.85256792 14.94699190 2.30236754
2.56199311 4.50627278 5.86105778
0.64387558 4.48124797 2.34230870
2.78411044 14.92104824 0.50133685
1.05460716 15.21285723 8.22411289
2.56067805 4.48347996 0.44358563
0.64670840 4.52667355 7.74438034
6.52830202 15.03245415 5.73246740
4.69998721 14.96317027 2.30750462
6.39221885 4.51145326 5.86474440
4.47774803 4.48808072 2.34198271
6.59728716 14.94911727 0.47841940
4.52004068 15.08834552 8.03211544
6.39276224 4.48415086 0.44244100
4.47703238 4.51933047 7.74665768
0.09424831 15.02156793 1.63832928
7.15131550 4.43404550 6.51876957
1.40113599 4.39814384 1.68846657
2.01735100 15.03098447 1.14568663
0.28070280 15.71418100 7.90938250
7.14983943 4.40094745 1.09661573
1.40704562 4.44267160 7.09241750
7.21110055 15.72341265 5.62034695
3.93355797 15.02823024 1.64960924
3.32048913 4.42605509 6.51507082
5.23462805 4.40448653 1.68780929
5.83865145 15.03899109 1.13998590
3.31785746 4.40159656 1.09761081
5.23691265 4.43862726 7.09369803
3.24932069 19.10595941 7.17129985
3.68265850 17.36731856 6.67301153
6.16831410 17.17871385 7.77775249
2.61973886 17.21835416 4.15012362
4.16650970 17.31603605 9.34999844
1.03651826 16.99063591 6.09055334
3.18088139 20.05031136 7.38513969
4.61546513 18.09602324 5.78530728
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2364
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099546E+04 (-0.1160360E+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 = 23112.52868184
-Hartree energ DENC = -37290.50547702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22211203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02296980
eigenvalues EBANDS = -532.76327045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.54642949 eV
energy without entropy = 2099.56939929 energy(sigma->0) = 2099.55408609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2237753E+04 (-0.2146767E+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 = 23112.52868184
-Hartree energ DENC = -37290.50547702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22211203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00350158
eigenvalues EBANDS = -2770.54269577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.20652445 eV
energy without entropy = -138.21002603 energy(sigma->0) = -138.20769164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3242897E+03 (-0.3211325E+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 = 23112.52868184
-Hartree energ DENC = -37290.50547702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22211203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00323140
eigenvalues EBANDS = -3094.83208016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.49617903 eV
energy without entropy = -462.49941042 energy(sigma->0) = -462.49725616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1237181E+02 (-0.1230382E+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 = 23112.52868184
-Hartree energ DENC = -37290.50547702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22211203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353821
eigenvalues EBANDS = -3107.20419975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.86799181 eV
energy without entropy = -474.87153002 energy(sigma->0) = -474.86917121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4616223E+00 (-0.4612117E+00)
number of electron 325.9999968 magnetization
augmentation part 11.8158115 magnetization
Broyden mixing:
rms(total) = 0.42104E+01 rms(broyden)= 0.42064E+01
rms(prec ) = 0.43647E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37290.50547702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22211203
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354183
eigenvalues EBANDS = -3107.66582570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.32961413 eV
energy without entropy = -475.33315596 energy(sigma->0) = -475.33079474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926412E+02 (-0.1257758E+02)
number of electron 325.9999967 magnetization
augmentation part 9.4825609 magnetization
Broyden mixing:
rms(total) = 0.24829E+01 rms(broyden)= 0.24820E+01
rms(prec ) = 0.25095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37683.03014933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05744158
PAW double counting = 19885.58895531 -19216.10178836
entropy T*S EENTRO = 0.00394092
eigenvalues EBANDS = -2704.99445518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06549903 eV
energy without entropy = -446.06943995 energy(sigma->0) = -446.06681267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1553423E+00 (-0.1578517E+01)
number of electron 325.9999966 magnetization
augmentation part 8.9226805 magnetization
Broyden mixing:
rms(total) = 0.10513E+01 rms(broyden)= 0.10511E+01
rms(prec ) = 0.10763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
1.1973 1.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37751.03572646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90550552
PAW double counting = 28223.82177312 -27554.39015339
entropy T*S EENTRO = 0.00333247
eigenvalues EBANDS = -2642.93612869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22084138 eV
energy without entropy = -446.22417385 energy(sigma->0) = -446.22195220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.5008358E+00 (-0.1851392E+00)
number of electron 325.9999967 magnetization
augmentation part 9.1455543 magnetization
Broyden mixing:
rms(total) = 0.44797E+00 rms(broyden)= 0.44793E+00
rms(prec ) = 0.46140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0401 1.0401 2.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37765.83148254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.82978694
PAW double counting = 31575.50209337 -30905.81973881
entropy T*S EENTRO = 0.00319025
eigenvalues EBANDS = -2629.81441081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72000556 eV
energy without entropy = -445.72319581 energy(sigma->0) = -445.72106898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4835616E-01 (-0.5184088E-01)
number of electron 325.9999967 magnetization
augmentation part 9.2028014 magnetization
Broyden mixing:
rms(total) = 0.84521E-01 rms(broyden)= 0.84489E-01
rms(prec ) = 0.89762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.5050 1.0937 1.0937 1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37813.20678720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98085575
PAW double counting = 34599.58370363 -33930.11308561
entropy T*S EENTRO = 0.00321337
eigenvalues EBANDS = -2586.33010538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67164940 eV
energy without entropy = -445.67486277 energy(sigma->0) = -445.67272052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9136271E-02 (-0.1283805E-01)
number of electron 325.9999967 magnetization
augmentation part 9.1588371 magnetization
Broyden mixing:
rms(total) = 0.49921E-01 rms(broyden)= 0.49880E-01
rms(prec ) = 0.53503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
2.4002 1.7703 0.9842 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37824.32250568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74632402
PAW double counting = 34989.64416974 -34320.12985764
entropy T*S EENTRO = 0.00320481
eigenvalues EBANDS = -2576.03267695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68078567 eV
energy without entropy = -445.68399047 energy(sigma->0) = -445.68185394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3956718E-02 (-0.1957289E-02)
number of electron 325.9999967 magnetization
augmentation part 9.1733449 magnetization
Broyden mixing:
rms(total) = 0.18190E-01 rms(broyden)= 0.18175E-01
rms(prec ) = 0.21785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
2.5447 1.9516 1.1635 0.9757 1.0501 1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37823.31870701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61080629
PAW double counting = 34838.69074062 -34169.05245418
entropy T*S EENTRO = 0.00319113
eigenvalues EBANDS = -2577.02887528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68474239 eV
energy without entropy = -445.68793352 energy(sigma->0) = -445.68580610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2416279E-02 (-0.5962535E-03)
number of electron 325.9999967 magnetization
augmentation part 9.1761506 magnetization
Broyden mixing:
rms(total) = 0.10977E-01 rms(broyden)= 0.10972E-01
rms(prec ) = 0.14064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.7879 2.4502 0.9299 1.1078 1.1078 1.0514 1.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37826.19830525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78208742
PAW double counting = 34841.10669964 -34171.47027115
entropy T*S EENTRO = 0.00319009
eigenvalues EBANDS = -2574.32111546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68715867 eV
energy without entropy = -445.69034876 energy(sigma->0) = -445.68822203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2210689E-02 (-0.2763700E-03)
number of electron 325.9999967 magnetization
augmentation part 9.1706579 magnetization
Broyden mixing:
rms(total) = 0.63190E-02 rms(broyden)= 0.63130E-02
rms(prec ) = 0.86533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
2.6837 2.3180 1.0793 1.0337 1.0995 1.0995 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.13875196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87634635
PAW double counting = 34820.52869035 -34150.88377562
entropy T*S EENTRO = 0.00318613
eigenvalues EBANDS = -2572.48562066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68936936 eV
energy without entropy = -445.69255549 energy(sigma->0) = -445.69043140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8637425E-03 (-0.4816325E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1730892 magnetization
Broyden mixing:
rms(total) = 0.44083E-02 rms(broyden)= 0.44061E-02
rms(prec ) = 0.68492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
2.8031 2.2162 1.6808 1.0266 1.0266 1.1231 1.1231 0.9731 0.7614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.02936762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86883821
PAW double counting = 34814.47593456 -34144.83400266
entropy T*S EENTRO = 0.00318617
eigenvalues EBANDS = -2572.58537781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69023310 eV
energy without entropy = -445.69341927 energy(sigma->0) = -445.69129515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2039807E-02 (-0.4102853E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1728033 magnetization
Broyden mixing:
rms(total) = 0.27960E-02 rms(broyden)= 0.27941E-02
rms(prec ) = 0.45760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
3.4079 2.4095 2.2792 1.0150 1.0150 1.0703 1.0703 1.1135 0.9049 0.7345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.64080156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90004482
PAW double counting = 34805.87328220 -34136.24221134
entropy T*S EENTRO = 0.00318583
eigenvalues EBANDS = -2571.99632890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69227290 eV
energy without entropy = -445.69545874 energy(sigma->0) = -445.69333485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2128514E-02 (-0.3514685E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1733440 magnetization
Broyden mixing:
rms(total) = 0.25083E-02 rms(broyden)= 0.25072E-02
rms(prec ) = 0.32361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
3.9164 2.5948 2.4107 1.0320 1.0320 1.0703 1.0703 1.1165 1.1165 0.9689
0.8116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.87160150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90707387
PAW double counting = 34795.61708675 -34125.98730939
entropy T*S EENTRO = 0.00318472
eigenvalues EBANDS = -2571.77339192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69440142 eV
energy without entropy = -445.69758613 energy(sigma->0) = -445.69546299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1172001E-02 (-0.3255785E-04)
number of electron 325.9999967 magnetization
augmentation part 9.1749622 magnetization
Broyden mixing:
rms(total) = 0.18740E-02 rms(broyden)= 0.18721E-02
rms(prec ) = 0.22140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
4.4811 2.6552 2.3758 1.0192 1.0192 1.2811 1.2811 1.0762 0.9862 0.9862
0.9397 0.9397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.66862345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89971013
PAW double counting = 34801.14339376 -34131.51049931
entropy T*S EENTRO = 0.00318469
eigenvalues EBANDS = -2571.97329529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69557342 eV
energy without entropy = -445.69875811 energy(sigma->0) = -445.69663498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4677568E-03 (-0.8993838E-05)
number of electron 325.9999967 magnetization
augmentation part 9.1745334 magnetization
Broyden mixing:
rms(total) = 0.15849E-02 rms(broyden)= 0.15839E-02
rms(prec ) = 0.17760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
5.1696 2.7416 2.1741 2.1741 1.0304 1.0304 1.0257 1.0257 1.0835 1.0835
0.9874 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.55489992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90090267
PAW double counting = 34809.22225465 -34139.58921012
entropy T*S EENTRO = 0.00318472
eigenvalues EBANDS = -2572.08882923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69604118 eV
energy without entropy = -445.69922590 energy(sigma->0) = -445.69710275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1784009E-03 (-0.3295005E-05)
number of electron 325.9999967 magnetization
augmentation part 9.1741115 magnetization
Broyden mixing:
rms(total) = 0.95970E-03 rms(broyden)= 0.95928E-03
rms(prec ) = 0.10980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
6.2302 3.0063 2.3791 2.3791 1.0901 1.0901 0.9608 0.9608 1.0007 1.0007
1.0317 1.0317 0.8963 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.44953560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89971149
PAW double counting = 34811.38530297 -34141.75236974
entropy T*S EENTRO = 0.00318488
eigenvalues EBANDS = -2572.19306962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69621958 eV
energy without entropy = -445.69940446 energy(sigma->0) = -445.69728121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1178465E-03 (-0.2983098E-05)
number of electron 325.9999967 magnetization
augmentation part 9.1742048 magnetization
Broyden mixing:
rms(total) = 0.58464E-03 rms(broyden)= 0.58388E-03
rms(prec ) = 0.66863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
6.6200 3.0322 2.3627 2.3627 1.0534 1.0534 1.0236 1.0236 1.0252 1.0252
1.1123 1.1123 0.9920 0.8900 0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.29398679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89657877
PAW double counting = 34812.53889820 -34142.90497774
entropy T*S EENTRO = 0.00318505
eigenvalues EBANDS = -2572.34659096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69633742 eV
energy without entropy = -445.69952247 energy(sigma->0) = -445.69739911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4466270E-04 (-0.7965542E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1739825 magnetization
Broyden mixing:
rms(total) = 0.49049E-03 rms(broyden)= 0.49031E-03
rms(prec ) = 0.55303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6813
6.9558 3.1148 2.3981 2.3559 1.0684 1.0684 1.3323 1.3323 1.0124 1.0124
0.9260 0.9260 0.8819 0.8819 0.8172 0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.24168519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89732015
PAW double counting = 34812.01186887 -34142.37841839
entropy T*S EENTRO = 0.00318505
eigenvalues EBANDS = -2572.39920861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69638209 eV
energy without entropy = -445.69956713 energy(sigma->0) = -445.69744377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3183065E-04 (-0.3483017E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1739425 magnetization
Broyden mixing:
rms(total) = 0.37406E-03 rms(broyden)= 0.37397E-03
rms(prec ) = 0.42368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
7.1836 3.0997 2.4030 2.4030 1.3922 1.0052 1.0052 1.2506 1.2506 1.0105
1.0105 1.0910 1.0910 0.9339 0.9339 0.8123 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.17757830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89680780
PAW double counting = 34811.23152207 -34141.59772413
entropy T*S EENTRO = 0.00318502
eigenvalues EBANDS = -2572.46318243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69641392 eV
energy without entropy = -445.69959894 energy(sigma->0) = -445.69747559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2649484E-04 (-0.2358515E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1739363 magnetization
Broyden mixing:
rms(total) = 0.22154E-03 rms(broyden)= 0.22144E-03
rms(prec ) = 0.26133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
7.4854 3.5292 2.5739 2.2679 2.2679 1.0600 1.0600 1.2683 1.2683 0.9494
0.9494 1.0248 1.0248 1.0067 1.0067 0.9958 0.7885 0.7885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.11218717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89629604
PAW double counting = 34809.84557044 -34140.21176136
entropy T*S EENTRO = 0.00318498
eigenvalues EBANDS = -2572.52809938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69644041 eV
energy without entropy = -445.69962539 energy(sigma->0) = -445.69750207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2461614E-04 (-0.3100062E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1740105 magnetization
Broyden mixing:
rms(total) = 0.18942E-03 rms(broyden)= 0.18921E-03
rms(prec ) = 0.20727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
7.6787 3.7908 2.8055 2.3592 2.3592 1.0572 1.0572 1.1377 1.1377 0.9935
0.9935 1.0815 1.0815 0.9537 0.9537 0.9729 0.8210 0.8210 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.02859844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89549782
PAW double counting = 34809.03926757 -34139.40561029
entropy T*S EENTRO = 0.00318495
eigenvalues EBANDS = -2572.61076269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69646503 eV
energy without entropy = -445.69964998 energy(sigma->0) = -445.69752668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6484519E-05 (-0.1289820E-06)
number of electron 325.9999967 magnetization
augmentation part 9.1740105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23112.52868184
-Hartree energ DENC = -37828.01108021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89581020
PAW double counting = 34809.06404512 -34139.43047511
entropy T*S EENTRO = 0.00318494
eigenvalues EBANDS = -2572.62851249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69647151 eV
energy without entropy = -445.69965645 energy(sigma->0) = -445.69753316
--------------------------------------------------------------------------------------------------------
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 -89.2832 2 -89.3245 3 -89.2816 4 -89.3018 5 -89.6295
6 -89.5881 7 -89.2043 8 -89.6378 9 -89.2008 10 -89.6326
11 -91.5283 12 -89.2445 13 -89.2923 14 -89.2583 15 -89.3550
16 -89.5873 17 -89.5737 18 -89.3217 19 -89.6295 20 -89.3401
21 -89.6400 22 -89.2794 23 -89.3387 24 -89.2824 25 -89.2998
26 -89.7859 27 -89.5738 28 -89.1674 29 -89.6389 30 -89.1940
31 -89.6302 32 -89.2488 33 -89.2997 34 -89.2563 35 -89.3500
36 -89.4977 37 -89.8104 38 -89.3501 39 -89.6272 40 -89.3744
41 -89.6395 42 -91.3742 43 -76.9374 44 -76.4978 45 -76.4490
46 -76.4545 47 -76.4246 48 -76.4175 49 -76.4530 50 -76.4540
51 -76.4826 52 -76.4677 53 -76.4450 54 -76.4508 55 -76.4684
56 -76.9002 57 -76.4543 58 -76.4481 59 -39.7089 60 -39.7644
61 -39.7965 62 -39.6862 63 -40.4474 64 -39.7949 65 -39.7664
66 -40.5312 67 -39.6394 68 -39.7714 69 -39.7937 70 -39.6748
71 -39.7955 72 -39.7622 73 -39.4300 74 -71.1073 75 -81.6360
76 -81.5083 77 -81.2257 78 -81.8513 79 -79.2051 80 -81.8474
E-fermi : -0.0514 XC(G=0): -5.5318 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2489 2.00000
2 -26.0786 2.00000
3 -25.8624 2.00000
4 -25.5421 2.00000
5 -25.3091 2.00000
6 -23.4852 2.00000
7 -21.2617 2.00000
8 -21.1855 2.00000
9 -21.1425 2.00000
10 -21.0303 2.00000
11 -20.9074 2.00000
12 -20.7715 2.00000
13 -20.6934 2.00000
14 -20.6881 2.00000
15 -20.6647 2.00000
16 -20.6563 2.00000
17 -20.6553 2.00000
18 -20.6517 2.00000
19 -20.6488 2.00000
20 -20.2169 2.00000
21 -20.1557 2.00000
22 -20.1287 2.00000
23 -16.6021 2.00000
24 -11.8574 2.00000
25 -11.2497 2.00000
26 -11.0627 2.00000
27 -10.7928 2.00000
28 -10.7525 2.00000
29 -10.5993 2.00000
30 -10.3615 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.127 26.689 0.002 0.001 0.000 0.003 0.001 0.000
26.689 37.247 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29272.84272-34641.96832 28481.58858 100.29803 -36.03388 -47.89531
Hartree 33675.86465-28375.42829 32527.47832 27.97161 8.22128 6.09598
E(xc) -1328.61235 -1329.68598 -1327.49974 0.28240 -0.06344 -0.21030
Local -67205.31123 58754.06313-65242.67169 -119.55637 15.73951 25.21043
n-local 903.64664 905.73605 904.75401 2.07410 -3.55982 -0.04603
augment -25.17572 -20.40150 -22.56779 -1.23314 1.26327 2.60808
Kinetic 4562.46938 4542.06625 4513.80478 -10.46665 14.46608 13.55621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2807379 -21.0620038 -20.5568761 -0.6300348 0.0330055 -0.6809432
in kB 0.2138541 -16.0441329 -15.6593483 -0.4799335 0.0251422 -0.5187134
external PRESSURE = -10.4965424 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50345 7.78525 0.68867 0.003086 0.008248 -0.012591
6.50910 9.75485 4.81243 -0.007599 0.005512 0.008850
0.75587 7.78199 2.08520 0.001891 -0.000911 0.016179
0.75674 9.71125 3.44802 -0.006210 0.008887 -0.000602
6.55446 13.68946 4.73106 0.000360 -0.085933 -0.049329
0.78561 13.60909 3.33345 -0.026205 -0.059004 0.004977
6.51076 11.62407 0.70291 -0.008332 0.020988 -0.039430
6.47631 5.81315 4.79016 0.000877 0.006744 0.000552
0.76126 11.61382 2.07745 -0.038284 -0.003209 -0.025305
0.72785 5.79399 3.40382 0.001788 0.008750 0.003417
2.51744 16.59762 5.60625 -0.035290 -0.350071 -0.027837
6.50655 7.79724 6.12521 0.005076 -0.001865 -0.008340
6.50818 9.72245 10.17006 0.010130 0.022080 0.000209
0.75905 7.81523 7.51442 0.008656 0.011893 0.017775
0.76404 9.79850 8.81266 -0.006296 -0.017969 -0.021667
6.51336 13.62849 10.26369 0.056965 -0.003524 -0.016418
0.79622 13.72333 8.93621 -0.035350 -0.096926 0.106991
6.51772 11.74641 6.10782 -0.008388 -0.017423 -0.022977
6.47576 5.79335 10.21440 0.003354 0.009436 -0.003609
0.75902 11.79790 7.50461 0.000320 -0.056115 0.020697
0.72970 5.81630 8.83368 0.004079 0.021976 -0.008396
2.67241 7.78567 0.68901 -0.001599 -0.007621 -0.013075
2.67309 9.75961 4.80796 0.009189 -0.032733 -0.005858
4.58786 7.78603 2.08570 0.002219 0.018673 0.025231
4.59428 9.71472 3.45253 0.006838 0.029995 -0.003200
2.71349 13.61315 4.67003 -0.019262 -0.013357 -0.016368
4.65297 13.63458 3.34664 -0.006729 -0.059160 0.038627
2.68888 11.60772 0.73366 0.016533 -0.021215 0.022076
2.64397 5.80985 4.78831 0.000174 0.013980 0.002896
4.60815 11.62784 2.09412 0.045042 -0.015199 -0.035646
4.56025 5.79938 3.40517 -0.000835 0.006075 0.002140
2.67166 7.79755 6.12071 -0.001277 -0.008859 -0.016165
2.67954 9.72511 10.17638 -0.011517 -0.004583 -0.005606
4.58800 7.80615 7.50891 -0.003473 -0.000275 0.007802
4.59205 9.77965 8.81100 0.003743 0.000236 -0.011626
2.67733 13.58616 10.31195 0.094504 -0.010824 0.004550
4.56829 13.66921 8.92856 0.093031 -0.110389 0.048478
2.67447 11.73867 6.11890 -0.002071 -0.089661 -0.015290
2.64506 5.79297 10.21571 -0.001634 0.006839 -0.001764
4.59793 11.76315 7.48831 -0.002565 -0.012981 0.059298
4.55983 5.81219 8.83176 -0.000497 0.011838 -0.002632
4.66362 16.69046 7.97654 -0.110141 -0.168295 0.239067
2.69437 14.99099 5.63824 -0.127605 0.552452 -0.159812
0.85257 14.94699 2.30237 -0.004598 -0.014544 0.011484
2.56199 4.50627 5.86106 -0.007285 0.020398 -0.007785
0.64388 4.48125 2.34231 -0.006666 0.017614 0.008073
2.78411 14.92105 0.50134 0.032555 0.006013 0.027803
1.05461 15.21286 8.22411 -0.136481 -0.061718 -0.044713
2.56068 4.48348 0.44359 -0.006045 0.014475 -0.007989
0.64671 4.52667 7.74438 -0.006232 0.018417 0.011530
6.52830 15.03245 5.73247 0.067489 0.111764 0.013140
4.69999 14.96317 2.30750 0.000175 -0.014738 0.015671
6.39222 4.51145 5.86474 -0.005407 0.011972 -0.009266
4.47775 4.48808 2.34198 -0.007497 0.011227 0.008421
6.59729 14.94912 0.47842 -0.002029 0.018338 -0.006533
4.52004 15.08835 8.03212 0.073998 0.189073 -0.016043
6.39276 4.48415 0.44244 -0.008753 0.014460 -0.008824
4.47703 4.51933 7.74666 -0.005317 0.014849 0.009955
0.09425 15.02157 1.63833 -0.016693 0.028554 0.004132
7.15132 4.43405 6.51877 0.010983 -0.001941 0.006992
1.40114 4.39814 1.68847 0.010935 -0.000936 -0.007220
2.01735 15.03098 1.14569 -0.026486 0.022311 0.026623
0.28070 15.71418 7.90938 -0.038087 0.065485 -0.002691
7.14984 4.40095 1.09662 0.009955 -0.001679 0.006205
1.40705 4.44267 7.09242 0.010611 0.000274 -0.004923
7.21110 15.72341 5.62035 -0.116755 -0.031647 -0.037960
3.93356 15.02823 1.64961 -0.014689 0.021771 -0.002983
3.32049 4.42606 6.51507 0.010772 0.003460 0.006686
5.23463 4.40449 1.68781 0.011058 -0.001348 -0.007476
5.83865 15.03899 1.13999 -0.009145 0.009368 -0.002563
3.31786 4.40160 1.09761 0.011497 -0.001403 0.008174
5.23691 4.43863 7.09370 0.011554 -0.001534 -0.006195
3.24932 19.10596 7.17130 -0.154197 0.843011 0.274064
3.68266 17.36732 6.67301 0.437053 0.390046 -0.334348
6.16831 17.17871 7.77775 -0.013938 -0.142933 -0.008534
2.61974 17.21835 4.15012 0.186254 -0.046095 0.050990
4.16651 17.31604 9.35000 -0.052809 0.047301 -0.029229
1.03652 16.99064 6.09055 0.010695 -0.042106 0.001410
3.18088 20.05031 7.38514 0.012444 -0.801557 -0.156282
4.61547 18.09602 5.78531 -0.175614 -0.232499 0.103932
-----------------------------------------------------------------------------------
total drift: 0.045078 0.017128 0.038239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6964715126 eV
energy without entropy= -445.6996564544 energy(sigma->0) = -445.69753316
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.929 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.924 0.155 1.784
6 0.707 0.932 0.150 1.789
7 0.724 0.939 0.059 1.722
8 0.706 0.915 0.147 1.768
9 0.723 0.944 0.060 1.728
10 0.706 0.916 0.147 1.770
11 0.628 0.949 0.480 2.058
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.922 0.060 1.704
16 0.709 0.923 0.148 1.779
17 0.706 0.925 0.157 1.788
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.724 0.921 0.056 1.700
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.711
24 0.723 0.927 0.057 1.707
25 0.722 0.933 0.062 1.717
26 0.709 0.916 0.151 1.776
27 0.708 0.929 0.150 1.788
28 0.723 0.948 0.061 1.732
29 0.706 0.915 0.147 1.768
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.938 0.152 1.798
37 0.706 0.910 0.152 1.768
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.147 1.768
42 0.626 0.953 0.487 2.066
43 1.240 2.962 0.006 4.207
44 1.247 2.932 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.249 2.933 0.010 4.192
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.936 0.010 4.191
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.970 0.005 4.212
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.006 0.000 0.143
74 0.991 2.055 0.018 3.065
75 1.474 3.751 0.006 5.231
76 1.476 3.747 0.006 5.229
77 1.475 3.748 0.006 5.229
78 1.473 3.753 0.005 5.232
79 1.472 3.737 0.007 5.216
80 1.495 3.627 0.009 5.131
--------------------------------------------------
tot 61.80 110.44 4.98 177.22
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 706.858
User time (sec): 705.258
System time (sec): 1.600
Elapsed time (sec): 706.907
Maximum memory used (kb): 1590692.
Average memory used (kb): N/A
Minor page faults: 159651
Major page faults: 0
Voluntary context switches: 7305