iterations/neb0_image04_iter25_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 13:44:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.660 0.527- 76 1.58 78 1.64 43 1.66 74 1.66
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.38
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.848 0.537 0.950- 55 1.68 7 2.36 37 2.37 17 2.37
17 0.099 0.543 0.823- 48 1.63 16 2.37 36 2.37 20 2.43
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 15 2.38 18 2.38 38 2.38 17 2.43
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.38
22 0.348 0.307 0.063- 33 2.36 24 2.38 39 2.38 3 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.35 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.35 2 2.35 23 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.37 6 2.37 38 2.40
27 0.606 0.538 0.308- 52 1.67 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 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 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.601 0.661 0.739- 77 1.61 75 1.61 56 1.66 74 1.67
43 0.360 0.595 0.518- 26 1.63 11 1.66
44 0.112 0.589 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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.129 0.599 0.754- 63 0.97 17 1.63
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 0.852 0.594 0.526- 66 0.99 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.67
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 0.589 0.044- 70 1.01 16 1.68
56 0.594 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 0.594 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 0.036 0.623 0.731- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.522- 51 0.99
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 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 0.438 0.744 0.652- 79 0.93
74 0.462 0.685 0.635- 11 1.66 42 1.67
75 0.804 0.675 0.721- 42 1.61
76 0.363 0.678 0.389- 11 1.58
77 0.555 0.680 0.877- 42 1.61
78 0.125 0.669 0.556- 11 1.64
79 0.422 0.780 0.672- 73 0.93
80 0.592 0.748 0.507-
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)
0.848351530 0.307127720 0.062889770
0.848722770 0.385125330 0.444639900
0.098283440 0.306992090 0.193032740
0.098427660 0.383153990 0.317810930
0.855939120 0.541545480 0.436861830
0.103412840 0.537370270 0.307083250
0.848366570 0.458297820 0.065680240
0.844909040 0.229322660 0.442172130
0.099249870 0.458320820 0.192715250
0.094807140 0.228573580 0.313940120
0.333305640 0.659586590 0.526820450
0.848722920 0.307669200 0.564466640
0.849102410 0.383694260 0.939077260
0.098605940 0.308117770 0.693972150
0.099443550 0.386169330 0.812498970
0.847947080 0.537052660 0.949710670
0.098667250 0.542727710 0.822572570
0.850022390 0.463992960 0.561722790
0.844992700 0.228519790 0.942686810
0.098966010 0.464635610 0.692462840
0.095019950 0.229425540 0.814821180
0.348325260 0.307094100 0.062948000
0.349051420 0.384840880 0.444087660
0.598364290 0.307152910 0.192999140
0.599267590 0.383230340 0.317866120
0.354254150 0.540868820 0.435144450
0.606156410 0.538364480 0.308331730
0.350840420 0.458322160 0.066703100
0.344926040 0.229078380 0.442033370
0.600549150 0.458872120 0.194824220
0.594936210 0.228696270 0.313893260
0.348347690 0.307432790 0.564350590
0.349547490 0.383755200 0.939578020
0.598509850 0.307862770 0.693528930
0.599262210 0.385826600 0.812190540
0.348818700 0.536708720 0.950928740
0.596925320 0.540381710 0.822746540
0.349830440 0.463522070 0.562749470
0.344922440 0.228499000 0.942791810
0.600235830 0.464304820 0.692501070
0.594919600 0.229267890 0.814825630
0.600870350 0.660937160 0.739446090
0.360184970 0.594777920 0.517524370
0.111834370 0.589477000 0.211539720
0.333871470 0.177854730 0.541194730
0.083583430 0.176939000 0.215902250
0.362315920 0.588671720 0.046385370
0.129237690 0.599282540 0.754285730
0.333685860 0.176981630 0.041146850
0.083885180 0.178633120 0.714460240
0.852194070 0.594181970 0.525784330
0.613862140 0.589783560 0.211349690
0.833738910 0.178153900 0.541491820
0.583897730 0.177075500 0.215819730
0.862096400 0.589321090 0.044357250
0.593516440 0.595378220 0.743252630
0.833841590 0.177024110 0.041094240
0.583747710 0.178402130 0.714661440
0.012218240 0.593571240 0.151258600
0.933044840 0.174748780 0.601593070
0.182694530 0.173331480 0.155866400
0.262226980 0.593602280 0.106014230
0.035710110 0.622876500 0.731013380
0.932869530 0.173434190 0.101231420
0.183387980 0.175018940 0.654600620
0.943921180 0.621389470 0.521864360
0.513522770 0.593854740 0.151366830
0.433063230 0.174419830 0.601347790
0.682912800 0.173460890 0.155692830
0.762636760 0.593810390 0.104666220
0.432791180 0.173406760 0.101206230
0.683183100 0.174922450 0.654686360
0.438495700 0.744371070 0.652437580
0.462406000 0.685028420 0.635066730
0.804496740 0.674915440 0.720969730
0.363201620 0.677527100 0.388737580
0.554912810 0.680334910 0.876645550
0.124931150 0.668653340 0.556021140
0.421548490 0.779672440 0.672232330
0.592246350 0.747705130 0.507375010
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)
0.84835153 0.30712772 0.06288977
0.84872277 0.38512533 0.44463990
0.09828344 0.30699209 0.19303274
0.09842766 0.38315399 0.31781093
0.85593912 0.54154548 0.43686183
0.10341284 0.53737027 0.30708325
0.84836657 0.45829782 0.06568024
0.84490904 0.22932266 0.44217213
0.09924987 0.45832082 0.19271525
0.09480714 0.22857358 0.31394012
0.33330564 0.65958659 0.52682045
0.84872292 0.30766920 0.56446664
0.84910241 0.38369426 0.93907726
0.09860594 0.30811777 0.69397215
0.09944355 0.38616933 0.81249897
0.84794708 0.53705266 0.94971067
0.09866725 0.54272771 0.82257257
0.85002239 0.46399296 0.56172279
0.84499270 0.22851979 0.94268681
0.09896601 0.46463561 0.69246284
0.09501995 0.22942554 0.81482118
0.34832526 0.30709410 0.06294800
0.34905142 0.38484088 0.44408766
0.59836429 0.30715291 0.19299914
0.59926759 0.38323034 0.31786612
0.35425415 0.54086882 0.43514445
0.60615641 0.53836448 0.30833173
0.35084042 0.45832216 0.06670310
0.34492604 0.22907838 0.44203337
0.60054915 0.45887212 0.19482422
0.59493621 0.22869627 0.31389326
0.34834769 0.30743279 0.56435059
0.34954749 0.38375520 0.93957802
0.59850985 0.30786277 0.69352893
0.59926221 0.38582660 0.81219054
0.34881870 0.53670872 0.95092874
0.59692532 0.54038171 0.82274654
0.34983044 0.46352207 0.56274947
0.34492244 0.22849900 0.94279181
0.60023583 0.46430482 0.69250107
0.59491960 0.22926789 0.81482563
0.60087035 0.66093716 0.73944609
0.36018497 0.59477792 0.51752437
0.11183437 0.58947700 0.21153972
0.33387147 0.17785473 0.54119473
0.08358343 0.17693900 0.21590225
0.36231592 0.58867172 0.04638537
0.12923769 0.59928254 0.75428573
0.33368586 0.17698163 0.04114685
0.08388518 0.17863312 0.71446024
0.85219407 0.59418197 0.52578433
0.61386214 0.58978356 0.21134969
0.83373891 0.17815390 0.54149182
0.58389773 0.17707550 0.21581973
0.86209640 0.58932109 0.04435725
0.59351644 0.59537822 0.74325263
0.83384159 0.17702411 0.04109424
0.58374771 0.17840213 0.71466144
0.01221824 0.59357124 0.15125860
0.93304484 0.17474878 0.60159307
0.18269453 0.17333148 0.15586640
0.26222698 0.59360228 0.10601423
0.03571011 0.62287650 0.73101338
0.93286953 0.17343419 0.10123142
0.18338798 0.17501894 0.65460062
0.94392118 0.62138947 0.52186436
0.51352277 0.59385474 0.15136683
0.43306323 0.17441983 0.60134779
0.68291280 0.17346089 0.15569283
0.76263676 0.59381039 0.10466622
0.43279118 0.17340676 0.10120623
0.68318310 0.17492245 0.65468636
0.43849570 0.74437107 0.65243758
0.46240600 0.68502842 0.63506673
0.80449674 0.67491544 0.72096973
0.36320162 0.67752710 0.38873758
0.55491281 0.68033491 0.87664555
0.12493115 0.66865334 0.55602114
0.42154849 0.77967244 0.67223233
0.59224635 0.74770513 0.50737501
position of ions in cartesian coordinates (Angst):
6.50100261 7.77837806 0.68155279
6.50384746 9.75376113 4.81867820
0.75315583 7.77494307 2.09194599
0.75426100 9.70383458 3.44419968
6.55914707 13.71528914 4.73438524
0.79246293 13.60954693 3.32794102
6.50111786 11.60694225 0.71179384
6.47462246 5.80787155 4.79193434
0.76056168 11.60752475 2.08850527
0.72651659 5.78890020 3.40225070
2.55415445 16.70482190 5.70929019
6.50384861 7.79209169 6.11727174
6.50675668 9.71751757 10.17702443
0.75562718 7.80345227 7.52075662
0.76204587 9.78020169 8.80526259
6.49790327 13.60150308 10.29226146
0.75609700 13.74523053 8.91443281
6.51380658 11.75117850 6.08753592
6.47526356 5.78753791 10.21614206
0.75838643 11.76745439 7.50439984
0.72814738 5.81047711 8.83042898
2.66925130 7.77752660 0.68218384
2.67481594 9.74655710 4.81269343
4.58532539 7.77901603 2.09158186
4.59224747 9.70576824 3.44479779
2.71468498 13.69815191 4.71577354
4.64503719 13.63472649 3.34147112
2.68852522 11.60755869 0.72287884
2.64320274 5.80168487 4.79043056
4.60206819 11.62148709 2.11136073
4.55905567 5.79200747 3.40174287
2.66942318 7.78610433 6.11601407
2.67861737 9.71906095 10.18245129
4.58644083 7.79699409 7.51595333
4.59220624 9.77152164 8.80192005
2.67303258 13.59279238 10.30546200
4.57429842 13.68581526 8.91631817
2.68078564 11.73925265 6.09866232
2.64317515 5.78701137 10.21727997
4.59966719 11.75907673 7.50481415
4.55892839 5.80648444 8.83047721
4.60452958 16.73902670 8.01356953
2.76013344 15.06346456 5.60854615
0.85699796 14.92921240 2.29251095
2.55849046 4.50438446 5.86506800
0.64050818 4.48119250 2.33978882
2.77646313 14.90881772 0.50269031
0.99036134 15.17754946 8.17439057
2.55706811 4.48227216 0.44591911
0.64282052 4.52409812 7.74279138
6.53044838 15.04837141 5.69806149
4.70408697 14.93697640 2.29045154
6.38902464 4.51196130 5.86828764
4.47446669 4.48464953 2.33889453
6.60633092 14.92526379 0.48071105
4.54817583 15.07866788 8.05482200
6.38981149 4.48334801 0.44534896
4.47331708 4.51824802 7.74497184
0.09362959 15.03290394 1.63922878
7.15001591 4.42572255 6.51962051
1.40000645 4.38982773 1.68916470
2.00947157 15.03369006 1.14890377
0.27365014 15.77509481 7.92218206
7.14867250 4.39242898 1.09707122
1.40532043 4.43256468 7.09407712
7.23336239 15.73743400 5.65557975
3.93517634 15.04008392 1.64040169
3.31860684 4.41739150 6.51696235
5.23322908 4.39310519 1.68728368
5.84416176 15.03896070 1.13429504
3.31652209 4.39173429 1.09679823
5.23530041 4.43012095 7.09500630
3.36023640 18.85209059 7.07063569
3.54346342 17.34916677 6.88238327
6.16493897 17.09304342 7.81333642
2.78325033 17.15918684 4.21285023
4.25235235 17.23029800 9.50043575
0.95735990 16.93444822 6.02574566
3.23036823 19.74614015 7.28515654
4.53844300 18.93652966 5.49855490
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2351
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091626E+04 (-0.1161358E+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 = 22739.46868112
-Hartree energ DENC = -36915.28898015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78153720
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00025870
eigenvalues EBANDS = -542.42277792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.62555443 eV
energy without entropy = 2091.62581313 energy(sigma->0) = 2091.62564067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2230660E+04 (-0.2138539E+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 = 22739.46868112
-Hartree energ DENC = -36915.28898015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78153720
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00852096
eigenvalues EBANDS = -2773.07474014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.03467005 eV
energy without entropy = -139.02614909 energy(sigma->0) = -139.03182973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3271478E+03 (-0.3237540E+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 = 22739.46868112
-Hartree energ DENC = -36915.28898015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78153720
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02805120
eigenvalues EBANDS = -3100.20302168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.18248183 eV
energy without entropy = -466.15443063 energy(sigma->0) = -466.17313143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1226049E+02 (-0.1221033E+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 = 22739.46868112
-Hartree energ DENC = -36915.28898015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78153720
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03045586
eigenvalues EBANDS = -3112.46110715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.44297196 eV
energy without entropy = -478.41251610 energy(sigma->0) = -478.43282000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4466990E+00 (-0.4464730E+00)
number of electron 325.9999874 magnetization
augmentation part 12.2708176 magnetization
Broyden mixing:
rms(total) = 0.43071E+01 rms(broyden)= 0.43038E+01
rms(prec ) = 0.45023E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -36915.28898015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78153720
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03049311
eigenvalues EBANDS = -3112.90776886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.88967092 eV
energy without entropy = -478.85917781 energy(sigma->0) = -478.87950655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3171245E+02 (-0.1465142E+02)
number of electron 325.9999933 magnetization
augmentation part 8.4768604 magnetization
Broyden mixing:
rms(total) = 0.38025E+01 rms(broyden)= 0.37996E+01
rms(prec ) = 0.40798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
0.5928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37313.50893186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49661151
PAW double counting = 19943.53195721 -19274.79337380
entropy T*S EENTRO = -0.00655489
eigenvalues EBANDS = -2703.24748607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17722257 eV
energy without entropy = -447.17066768 energy(sigma->0) = -447.17503761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7013729E+01 (-0.2989747E+02)
number of electron 325.9999888 magnetization
augmentation part 9.4421890 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20766E+01
rms(prec ) = 0.21930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7802
1.1562 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37346.54006387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45924164
PAW double counting = 24053.29484116 -23383.28443658
entropy T*S EENTRO = -0.03241282
eigenvalues EBANDS = -2678.43867688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.19095202 eV
energy without entropy = -454.15853920 energy(sigma->0) = -454.18014775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6012691E+01 (-0.8312455E+00)
number of electron 325.9999890 magnetization
augmentation part 9.5136559 magnetization
Broyden mixing:
rms(total) = 0.12681E+01 rms(broyden)= 0.12677E+01
rms(prec ) = 0.13735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
0.4584 0.9595 2.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37389.45390398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75201410
PAW double counting = 29247.39963721 -28577.98839288
entropy T*S EENTRO = -0.00411503
eigenvalues EBANDS = -2633.23405580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.17826104 eV
energy without entropy = -448.17414601 energy(sigma->0) = -448.17688937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2501014E+01 (-0.1798875E+01)
number of electron 325.9999916 magnetization
augmentation part 8.9668713 magnetization
Broyden mixing:
rms(total) = 0.98237E+00 rms(broyden)= 0.97705E+00
rms(prec ) = 0.10483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
2.0428 0.9903 0.4343 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37419.23341276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86511159
PAW double counting = 35119.20378923 -34450.86444878
entropy T*S EENTRO = 0.01667146
eigenvalues EBANDS = -2606.01551283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67724676 eV
energy without entropy = -445.69391822 energy(sigma->0) = -445.68280392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8224498E+00 (-0.3521508E+00)
number of electron 325.9999917 magnetization
augmentation part 8.9099265 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.11057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
1.9884 0.9823 0.4496 0.3995 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37420.14220722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89532452
PAW double counting = 35208.10543815 -34539.59398490
entropy T*S EENTRO = 0.04696022
eigenvalues EBANDS = -2604.51688307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85479696 eV
energy without entropy = -444.90175719 energy(sigma->0) = -444.87045037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6475575E+00 (-0.1125929E+00)
number of electron 325.9999909 magnetization
augmentation part 9.1168877 magnetization
Broyden mixing:
rms(total) = 0.54234E+00 rms(broyden)= 0.54070E+00
rms(prec ) = 0.58291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
1.8008 0.8710 0.8710 0.8842 0.5046 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37418.94100534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56892481
PAW double counting = 34818.39771236 -34149.62838499
entropy T*S EENTRO = 0.00347616
eigenvalues EBANDS = -2604.95851779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20723946 eV
energy without entropy = -444.21071562 energy(sigma->0) = -444.20839818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2765094E+00 (-0.7964868E+00)
number of electron 325.9999892 magnetization
augmentation part 9.4707157 magnetization
Broyden mixing:
rms(total) = 0.66100E+00 rms(broyden)= 0.65609E+00
rms(prec ) = 0.76393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
2.1411 0.9934 0.9934 0.7154 0.7154 0.4640 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37418.24654529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42163175
PAW double counting = 34234.23643577 -33565.03951530
entropy T*S EENTRO = 0.01120071
eigenvalues EBANDS = -2606.21751185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48374890 eV
energy without entropy = -444.49494960 energy(sigma->0) = -444.48748247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.2863623E-01 (-0.3839283E+00)
number of electron 325.9999906 magnetization
augmentation part 8.8553773 magnetization
Broyden mixing:
rms(total) = 0.98876E+00 rms(broyden)= 0.98361E+00
rms(prec ) = 0.10591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7913
2.1347 0.9911 0.9911 0.7152 0.7152 0.4648 0.3079 0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37417.49057905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47346207
PAW double counting = 35019.56255751 -34350.44356786
entropy T*S EENTRO = -0.07211879
eigenvalues EBANDS = -2607.83542187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45511266 eV
energy without entropy = -444.38299387 energy(sigma->0) = -444.43107307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2848010E+00 (-0.2672944E-01)
number of electron 325.9999910 magnetization
augmentation part 8.8595818 magnetization
Broyden mixing:
rms(total) = 0.82680E+00 rms(broyden)= 0.82638E+00
rms(prec ) = 0.89944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
1.6308 1.6308 0.8760 0.8760 0.4968 0.4968 0.3625 0.3625 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37417.85220884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45159462
PAW double counting = 34994.86927306 -34325.73229268
entropy T*S EENTRO = -0.09434216
eigenvalues EBANDS = -2607.16289105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17031171 eV
energy without entropy = -444.07596956 energy(sigma->0) = -444.13886433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1649007E+00 (-0.3917563E+00)
number of electron 325.9999894 magnetization
augmentation part 9.4123207 magnetization
Broyden mixing:
rms(total) = 0.61829E+00 rms(broyden)= 0.61421E+00
rms(prec ) = 0.69175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
2.1129 2.1129 1.0691 0.8337 0.8337 0.5231 0.5231 0.3470 0.2938 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37414.24755024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91272274
PAW double counting = 34297.49547280 -33627.96926069
entropy T*S EENTRO = -0.01545105
eigenvalues EBANDS = -2610.53189986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00541097 eV
energy without entropy = -443.98995992 energy(sigma->0) = -444.00026062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1625250E+00 (-0.7460298E-01)
number of electron 325.9999904 magnetization
augmentation part 9.1922139 magnetization
Broyden mixing:
rms(total) = 0.14566E+00 rms(broyden)= 0.14116E+00
rms(prec ) = 0.14653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
2.4362 1.4145 1.4145 0.8509 0.8509 0.5722 0.5722 0.4892 0.3466 0.2783
0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37412.28911481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19060416
PAW double counting = 34401.97604170 -33732.39349101
entropy T*S EENTRO = -0.08150066
eigenvalues EBANDS = -2612.59598066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84288594 eV
energy without entropy = -443.76138528 energy(sigma->0) = -443.81571905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5296457E-01 (-0.5352536E-02)
number of electron 325.9999902 magnetization
augmentation part 9.1980068 magnetization
Broyden mixing:
rms(total) = 0.22392E+00 rms(broyden)= 0.22372E+00
rms(prec ) = 0.23132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
2.5087 1.4881 1.4881 0.8107 0.8107 0.7286 0.7286 0.4560 0.4560 0.3533
0.2899 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37414.37465498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33863562
PAW double counting = 34569.58710348 -33900.07208397
entropy T*S EENTRO = -0.09100819
eigenvalues EBANDS = -2610.63439780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89585050 eV
energy without entropy = -443.80484232 energy(sigma->0) = -443.86551444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1360155E-01 (-0.3169330E-02)
number of electron 325.9999903 magnetization
augmentation part 9.2383898 magnetization
Broyden mixing:
rms(total) = 0.97240E-01 rms(broyden)= 0.94889E-01
rms(prec ) = 0.10326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
2.5039 1.7684 1.7684 0.7642 0.7642 0.8436 0.8436 0.5928 0.5928 0.3608
0.3608 0.2888 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37416.16223509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42114190
PAW double counting = 34696.69867945 -34027.22938223
entropy T*S EENTRO = -0.07528182
eigenvalues EBANDS = -2608.88572648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88224895 eV
energy without entropy = -443.80696713 energy(sigma->0) = -443.85715501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3199698E-01 (-0.1755814E-02)
number of electron 325.9999905 magnetization
augmentation part 9.2294405 magnetization
Broyden mixing:
rms(total) = 0.99694E-01 rms(broyden)= 0.98242E-01
rms(prec ) = 0.10703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
2.6789 1.7940 1.7940 1.3887 0.9047 0.7697 0.7697 0.7227 0.7227 0.4565
0.4565 0.3582 0.2885 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37416.95887783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46950355
PAW double counting = 34771.81429336 -34102.37267553
entropy T*S EENTRO = -0.05903646
eigenvalues EBANDS = -2608.15800836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91424594 eV
energy without entropy = -443.85520947 energy(sigma->0) = -443.89456712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1547861E-02 (-0.1448301E-02)
number of electron 325.9999905 magnetization
augmentation part 9.1854026 magnetization
Broyden mixing:
rms(total) = 0.41454E-01 rms(broyden)= 0.40668E-01
rms(prec ) = 0.47106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
2.7690 1.9874 1.9874 1.0408 1.0408 0.9905 0.7177 0.7177 0.7888 0.6125
0.4689 0.4689 0.3594 0.2886 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37416.83522737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54761129
PAW double counting = 34831.10238869 -34161.67192206
entropy T*S EENTRO = -0.07011338
eigenvalues EBANDS = -2608.33908629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91579380 eV
energy without entropy = -443.84568042 energy(sigma->0) = -443.89242267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3248976E-02 (-0.3767505E-03)
number of electron 325.9999905 magnetization
augmentation part 9.1945749 magnetization
Broyden mixing:
rms(total) = 0.23188E-01 rms(broyden)= 0.23165E-01
rms(prec ) = 0.26090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
2.7293 2.2676 1.6528 1.6528 1.0836 1.0836 0.7438 0.7438 0.9054 0.6902
0.6902 0.4607 0.4607 0.3591 0.2886 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37416.97593724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56429683
PAW double counting = 34847.64383366 -34178.21916907
entropy T*S EENTRO = -0.06966009
eigenvalues EBANDS = -2608.21296218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91904277 eV
energy without entropy = -443.84938268 energy(sigma->0) = -443.89582274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1766486E-02 (-0.4342900E-03)
number of electron 325.9999904 magnetization
augmentation part 9.2133198 magnetization
Broyden mixing:
rms(total) = 0.26661E-01 rms(broyden)= 0.26564E-01
rms(prec ) = 0.30163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0041
2.8739 2.4809 1.5701 1.5701 1.0890 1.0890 0.8848 0.7580 0.7580 0.7536
0.7536 0.6248 0.4641 0.4641 0.3592 0.2886 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37416.19958061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53054699
PAW double counting = 34797.08691930 -34127.64118701
entropy T*S EENTRO = -0.07061968
eigenvalues EBANDS = -2608.97744358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92080926 eV
energy without entropy = -443.85018958 energy(sigma->0) = -443.89726937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9762663E-03 (-0.1739162E-03)
number of electron 325.9999905 magnetization
augmentation part 9.1990193 magnetization
Broyden mixing:
rms(total) = 0.11623E-01 rms(broyden)= 0.11469E-01
rms(prec ) = 0.12654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
3.3851 2.5085 1.7295 1.4990 1.4990 0.9633 0.8406 0.8406 0.7417 0.7417
0.8083 0.6514 0.6514 0.4611 0.4611 0.2886 0.2886 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37416.05324746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54851051
PAW double counting = 34812.10209730 -34142.66874342
entropy T*S EENTRO = -0.07130868
eigenvalues EBANDS = -2609.12964910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92178553 eV
energy without entropy = -443.85047684 energy(sigma->0) = -443.89801596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2086435E-02 (-0.9915264E-04)
number of electron 325.9999905 magnetization
augmentation part 9.2085587 magnetization
Broyden mixing:
rms(total) = 0.26840E-01 rms(broyden)= 0.26737E-01
rms(prec ) = 0.28577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
4.1689 2.6176 2.0823 1.4790 1.4790 1.0892 1.0892 0.9217 0.7467 0.7467
0.7814 0.7814 0.7071 0.7071 0.4625 0.4625 0.2886 0.2886 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37415.95184602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55231242
PAW double counting = 34814.67016847 -34145.24226461
entropy T*S EENTRO = -0.06918134
eigenvalues EBANDS = -2609.23361621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92387196 eV
energy without entropy = -443.85469062 energy(sigma->0) = -443.90081151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6016041E-03 (-0.7085324E-04)
number of electron 325.9999905 magnetization
augmentation part 9.2005489 magnetization
Broyden mixing:
rms(total) = 0.67005E-02 rms(broyden)= 0.62224E-02
rms(prec ) = 0.65458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
4.8076 2.7321 2.3354 1.4631 1.4631 1.0684 1.0684 0.9384 0.9384 0.7453
0.7453 0.7745 0.7745 0.6679 0.6679 0.4629 0.4629 0.2886 0.2886 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37415.38719652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55050193
PAW double counting = 34807.51071892 -34138.08261138
entropy T*S EENTRO = -0.07220981
eigenvalues EBANDS = -2609.79423202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92447356 eV
energy without entropy = -443.85226375 energy(sigma->0) = -443.90040363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1252227E-02 (-0.1812514E-04)
number of electron 325.9999905 magnetization
augmentation part 9.1988108 magnetization
Broyden mixing:
rms(total) = 0.10254E-01 rms(broyden)= 0.10132E-01
rms(prec ) = 0.10994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
5.2138 2.7536 2.2588 1.5979 1.5979 1.2296 1.2296 1.0687 1.0687 0.7465
0.7465 0.7245 0.7245 0.7574 0.7042 0.7042 0.2886 0.2886 0.4625 0.4625
0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37415.19571062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54863590
PAW double counting = 34807.70328372 -34138.27455765
entropy T*S EENTRO = -0.07321985
eigenvalues EBANDS = -2609.98471262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92572579 eV
energy without entropy = -443.85250594 energy(sigma->0) = -443.90131917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3252094E-03 (-0.2843562E-04)
number of electron 325.9999905 magnetization
augmentation part 9.2039526 magnetization
Broyden mixing:
rms(total) = 0.79188E-02 rms(broyden)= 0.78846E-02
rms(prec ) = 0.88039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
5.3775 2.9258 2.2637 1.8527 1.6063 1.6063 1.0346 1.0346 0.7487 0.7487
0.9319 0.9319 0.7747 0.7747 0.7064 0.6966 0.6966 0.4626 0.4626 0.2886
0.2886 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37415.14372285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54534582
PAW double counting = 34808.12609806 -34138.69637908
entropy T*S EENTRO = -0.07331553
eigenvalues EBANDS = -2610.03463274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92605100 eV
energy without entropy = -443.85273547 energy(sigma->0) = -443.90161249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.9197916E-04 (-0.4912851E-05)
number of electron 325.9999905 magnetization
augmentation part 9.2046939 magnetization
Broyden mixing:
rms(total) = 0.58231E-02 rms(broyden)= 0.57795E-02
rms(prec ) = 0.65635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
6.0839 2.9441 2.4072 2.2526 1.5324 1.5324 1.0740 1.0740 1.0680 1.0680
1.0387 0.7467 0.7467 0.7571 0.7571 0.7054 0.7054 0.7111 0.4626 0.4626
0.2886 0.2886 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37415.05082805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54132200
PAW double counting = 34807.98594486 -34138.55528356
entropy T*S EENTRO = -0.07247069
eigenvalues EBANDS = -2610.12538286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92614298 eV
energy without entropy = -443.85367229 energy(sigma->0) = -443.90198608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1212967E-03 (-0.2331227E-04)
number of electron 325.9999905 magnetization
augmentation part 9.2009348 magnetization
Broyden mixing:
rms(total) = 0.58240E-02 rms(broyden)= 0.57682E-02
rms(prec ) = 0.63181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
6.5123 2.8867 2.8867 2.3691 1.5834 1.5834 1.3037 1.0341 1.0341 0.7466
0.7466 0.9062 0.9062 0.7876 0.7876 0.7956 0.7956 0.6970 0.6970 0.2886
0.2886 0.4626 0.4626 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37414.99497801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54299265
PAW double counting = 34811.11611502 -34141.68661106
entropy T*S EENTRO = -0.07167850
eigenvalues EBANDS = -2610.18265970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92626428 eV
energy without entropy = -443.85458577 energy(sigma->0) = -443.90237144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.2155727E-04 (-0.4380141E-05)
number of electron 325.9999905 magnetization
augmentation part 9.2017339 magnetization
Broyden mixing:
rms(total) = 0.13761E-02 rms(broyden)= 0.12835E-02
rms(prec ) = 0.14018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
6.9914 3.1726 2.8950 2.2341 1.8280 1.6307 1.6307 0.9847 0.9847 0.9481
0.9481 0.7463 0.7463 0.8830 0.8830 0.7510 0.7510 0.7191 0.7191 0.7249
0.2886 0.2886 0.4626 0.4626 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37414.98435359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54325766
PAW double counting = 34809.99639722 -34140.56638446
entropy T*S EENTRO = -0.07241982
eigenvalues EBANDS = -2610.19333817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92628583 eV
energy without entropy = -443.85386601 energy(sigma->0) = -443.90214589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3648928E-04 (-0.5966056E-06)
number of electron 325.9999905 magnetization
augmentation part 9.2019143 magnetization
Broyden mixing:
rms(total) = 0.81769E-03 rms(broyden)= 0.81642E-03
rms(prec ) = 0.90114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
7.2061 3.3754 2.4684 2.1850 2.1850 1.6371 1.6371 1.0187 1.0187 0.9465
0.9465 0.7465 0.7465 0.8826 0.8826 0.7539 0.7539 0.8070 0.7645 0.7047
0.7047 0.2886 0.2886 0.4626 0.4626 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37414.95502299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54201209
PAW double counting = 34808.28709453 -34138.85644156
entropy T*S EENTRO = -0.07235505
eigenvalues EBANDS = -2610.22216468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92632232 eV
energy without entropy = -443.85396727 energy(sigma->0) = -443.90220397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1256668E-04 (-0.4404499E-06)
number of electron 325.9999905 magnetization
augmentation part 9.2021773 magnetization
Broyden mixing:
rms(total) = 0.74305E-03 rms(broyden)= 0.73575E-03
rms(prec ) = 0.76870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
7.2748 3.3164 2.5333 2.4858 2.4858 1.6128 1.6128 1.0060 1.0060 0.7465
0.7465 0.8967 0.8967 0.9625 0.9625 0.2886 0.2886 0.7833 0.7833 0.3592
0.4626 0.4626 0.8414 0.8414 0.7194 0.7194 0.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37414.93849022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54140569
PAW double counting = 34807.17951412 -34137.74842760
entropy T*S EENTRO = -0.07247500
eigenvalues EBANDS = -2610.23841720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92633489 eV
energy without entropy = -443.85385989 energy(sigma->0) = -443.90217656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9268031E-05 (-0.3072380E-06)
number of electron 325.9999905 magnetization
augmentation part 9.2021773 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22739.46868112
-Hartree energ DENC = -37414.93797421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54148575
PAW double counting = 34807.07135201 -34137.64015451
entropy T*S EENTRO = -0.07247125
eigenvalues EBANDS = -2610.23913728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92634416 eV
energy without entropy = -443.85387291 energy(sigma->0) = -443.90218707
--------------------------------------------------------------------------------------------------------
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 -89.9101 2 -89.9383 3 -89.9107 4 -89.9143 5 -90.0632
6 -90.0840 7 -89.8034 8 -90.2548 9 -89.7978 10 -90.2468
11 -90.3780 12 -89.8885 13 -89.9163 14 -89.8972 15 -89.9650
16 -90.0712 17 -90.0621 18 -89.8863 19 -90.2427 20 -89.8961
21 -90.2530 22 -89.9091 23 -89.9531 24 -89.9100 25 -89.9083
26 -90.1265 27 -90.0605 28 -89.7644 29 -90.2574 30 -89.7860
31 -90.2479 32 -89.8933 33 -89.9178 34 -89.8938 35 -89.9595
36 -89.9985 37 -90.1192 38 -89.9078 39 -90.2426 40 -89.9214
41 -90.2531 42 -90.2860 43 -76.5123 44 -76.8534 45 -77.0236
46 -77.0263 47 -76.7531 48 -76.6847 49 -77.0253 50 -77.0269
51 -76.5555 52 -76.7940 53 -77.0190 54 -77.0247 55 -76.8336
56 -76.5230 57 -77.0255 58 -77.0216 59 -40.0536 60 -40.3260
61 -40.3576 62 -39.9595 63 -40.6159 64 -40.3534 65 -40.3314
66 -40.2854 67 -39.9433 68 -40.3335 69 -40.3539 70 -40.0050
71 -40.3562 72 -40.3259 73 -38.3140 74 -68.1415 75 -80.6211
76 -80.3825 77 -80.2927 78 -80.9542 79 -77.9741 80 -77.6813
E-fermi : -0.9624 XC(G=0): -5.5432 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1240 2.00000
2 -24.8938 2.00000
3 -24.5196 2.00000
4 -24.3097 2.00000
5 -22.5416 2.00000
6 -21.7655 2.00000
7 -21.7218 2.00000
8 -21.6278 2.00000
9 -21.2330 2.00000
10 -21.2327 2.00000
11 -21.2303 2.00000
12 -21.2289 2.00000
13 -21.0609 2.00000
14 -21.0569 2.00000
15 -21.0264 2.00000
16 -20.8281 2.00000
17 -20.7930 2.00000
18 -20.7326 2.00000
19 -20.5783 2.00000
20 -20.5098 2.00000
21 -20.4484 2.00000
22 -20.3707 2.00000
23 -15.3722 2.00000
24 -12.4212 2.00000
25 -11.7302 2.00000
26 -11.4191 2.00000
27 -11.3461 2.00000
28 -10.9837 2.00000
29 -10.9638 2.00000
30 -10.7878 2.00000
31 -10.6503 2.00000
32 -10.4801 2.00000
33 -10.4597 2.00000
34 -10.3525 2.00000
35 -10.3513 2.00000
36 -10.2377 2.00000
37 -10.2158 2.00000
38 -10.1274 2.00000
39 -10.1020 2.00000
40 -10.0906 2.00000
41 -9.7533 2.00000
42 -9.7112 2.00000
43 -9.6889 2.00000
44 -9.6769 2.00000
45 -9.5424 2.00000
46 -9.3874 2.00000
47 -9.3336 2.00000
48 -9.2159 2.00000
49 -9.1304 2.00000
50 -8.9122 2.00000
51 -8.8948 2.00000
52 -8.7456 2.00000
53 -8.7154 2.00000
54 -8.5164 2.00000
55 -8.3520 2.00000
56 -8.1608 2.00000
57 -8.0540 2.00000
58 -7.9431 2.00000
59 -7.8539 2.00000
60 -7.8397 2.00000
61 -7.7292 2.00000
62 -7.6911 2.00000
63 -7.6061 2.00000
64 -7.4973 2.00000
65 -7.1788 2.00000
66 -7.0893 2.00000
67 -7.0331 2.00000
68 -6.9936 2.00000
69 -6.9385 2.00000
70 -6.9163 2.00000
71 -6.8869 2.00000
72 -6.8154 2.00000
73 -6.7777 2.00000
74 -6.6874 2.00000
75 -6.6027 2.00000
76 -6.5721 2.00000
77 -6.4676 2.00000
78 -6.3582 2.00000
79 -6.3124 2.00000
80 -6.2671 2.00000
81 -6.0105 2.00000
82 -5.8884 2.00000
83 -5.8071 2.00000
84 -5.7700 2.00000
85 -5.7422 2.00000
86 -5.7373 2.00000
87 -5.6447 2.00000
88 -5.6119 2.00000
89 -5.5562 2.00000
90 -5.4487 2.00000
91 -5.3861 2.00000
92 -5.2981 2.00000
93 -5.2074 2.00000
94 -5.1205 2.00000
95 -5.0868 2.00000
96 -5.0517 2.00000
97 -5.0495 2.00000
98 -5.0087 2.00000
99 -4.9142 2.00000
100 -4.8618 2.00000
101 -4.8016 2.00000
102 -4.7808 2.00000
103 -4.7539 2.00000
104 -4.7263 2.00000
105 -4.6901 2.00000
106 -4.6782 2.00000
107 -4.6270 2.00000
108 -4.6119 2.00000
109 -4.5779 2.00000
110 -4.5424 2.00000
111 -4.5003 2.00000
112 -4.4660 2.00000
113 -4.4463 2.00000
114 -4.4316 2.00000
115 -4.3712 2.00000
116 -4.2661 2.00000
117 -4.2170 2.00000
118 -4.1728 2.00000
119 -4.1692 2.00000
120 -4.0925 2.00000
121 -4.0643 2.00000
122 -4.0506 2.00000
123 -3.8096 2.00000
124 -3.7914 2.00000
125 -3.7663 2.00000
126 -3.7542 2.00000
127 -3.6318 2.00000
128 -3.5846 2.00000
129 -3.5493 2.00000
130 -3.5375 2.00000
131 -3.5215 2.00000
132 -3.4976 2.00000
133 -3.2579 2.00000
134 -3.2125 2.00000
135 -2.9746 2.00000
136 -2.6947 2.00000
137 -2.6808 2.00000
138 -2.6172 2.00000
139 -2.5243 2.00000
140 -2.4891 2.00000
141 -2.3908 2.00000
142 -2.3758 2.00000
143 -2.3653 2.00000
144 -2.3511 2.00000
145 -2.3064 2.00000
146 -2.2922 2.00000
147 -2.2744 2.00000
148 -2.2301 2.00000
149 -2.1885 2.00000
150 -2.1792 2.00000
151 -2.1532 2.00000
152 -2.0247 2.00000
153 -2.0092 2.00000
154 -1.9410 2.00000
155 -1.8504 2.00000
156 -1.7927 2.00000
157 -1.6878 2.00000
158 -1.5072 2.00080
159 -1.4225 2.00538
160 -1.2255 2.06867
161 -1.0691 1.77586
162 -1.0236 1.49226
163 -0.9573 0.95682
164 -0.7034 -0.06953
165 0.2477 -0.00000
166 0.5718 -0.00000
167 0.5783 -0.00000
168 0.6390 -0.00000
169 0.6449 -0.00000
170 0.6472 -0.00000
171 0.8305 -0.00000
172 0.8531 -0.00000
173 0.9012 -0.00000
174 0.9378 -0.00000
175 0.9966 -0.00000
176 1.1381 -0.00000
177 1.1577 -0.00000
178 1.3071 -0.00000
179 1.5092 -0.00000
180 1.5374 -0.00000
181 1.6497 -0.00000
182 1.6558 -0.00000
183 2.0110 -0.00000
184 2.0160 -0.00000
185 2.0764 -0.00000
186 2.1549 -0.00000
187 2.1943 -0.00000
188 2.2165 -0.00000
189 2.3383 -0.00000
190 2.3800 -0.00000
191 2.3977 -0.00000
192 2.4218 -0.00000
193 2.4581 -0.00000
194 2.4895 -0.00000
195 2.5246 -0.00000
196 2.7427 -0.00000
197 2.7483 -0.00000
198 2.8058 -0.00000
199 2.9333 -0.00000
200 3.0778 -0.00000
201 3.1051 -0.00000
202 3.1158 -0.00000
203 3.1342 -0.00000
204 3.1374 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1228 2.00000
2 -24.8938 2.00000
3 -24.5188 2.00000
4 -24.3093 2.00000
5 -22.5408 2.00000
6 -21.6085 2.00000
7 -21.6061 2.00000
8 -21.5750 2.00000
9 -21.5728 2.00000
10 -21.4794 2.00000
11 -21.4286 2.00000
12 -21.0596 2.00000
13 -20.9141 2.00000
14 -20.9115 2.00000
15 -20.8748 2.00000
16 -20.8716 2.00000
17 -20.8298 2.00000
18 -20.6696 2.00000
19 -20.6215 2.00000
20 -20.5760 2.00000
21 -20.4690 2.00000
22 -20.3699 2.00000
23 -15.3713 2.00000
24 -11.8944 2.00000
25 -11.8846 2.00000
26 -11.2493 2.00000
27 -11.2435 2.00000
28 -11.0223 2.00000
29 -10.9982 2.00000
30 -10.8857 2.00000
31 -10.8758 2.00000
32 -10.7615 2.00000
33 -10.6762 2.00000
34 -10.5800 2.00000
35 -10.5682 2.00000
36 -10.3905 2.00000
37 -10.3511 2.00000
38 -10.3399 2.00000
39 -10.3050 2.00000
40 -9.7667 2.00000
41 -9.7457 2.00000
42 -9.7208 2.00000
43 -9.6211 2.00000
44 -9.6128 2.00000
45 -9.4713 2.00000
46 -9.4498 2.00000
47 -9.4478 2.00000
48 -9.4109 2.00000
49 -9.3551 2.00000
50 -8.7260 2.00000
51 -8.7222 2.00000
52 -8.6584 2.00000
53 -8.5218 2.00000
54 -8.5108 2.00000
55 -8.4235 2.00000
56 -8.3091 2.00000
57 -8.0999 2.00000
58 -7.8656 2.00000
59 -7.7746 2.00000
60 -7.6012 2.00000
61 -7.5921 2.00000
62 -7.5206 2.00000
63 -7.4922 2.00000
64 -7.3625 2.00000
65 -7.2487 2.00000
66 -7.0134 2.00000
67 -6.9339 2.00000
68 -6.8749 2.00000
69 -6.7751 2.00000
70 -6.7127 2.00000
71 -6.7029 2.00000
72 -6.6098 2.00000
73 -6.5554 2.00000
74 -6.4105 2.00000
75 -6.3698 2.00000
76 -6.1220 2.00000
77 -6.0719 2.00000
78 -6.0229 2.00000
79 -5.9817 2.00000
80 -5.9380 2.00000
81 -5.8667 2.00000
82 -5.8279 2.00000
83 -5.7189 2.00000
84 -5.6727 2.00000
85 -5.6286 2.00000
86 -5.5415 2.00000
87 -5.5192 2.00000
88 -5.4971 2.00000
89 -5.4580 2.00000
90 -5.4269 2.00000
91 -5.4147 2.00000
92 -5.3499 2.00000
93 -5.3032 2.00000
94 -5.2385 2.00000
95 -5.2181 2.00000
96 -5.1831 2.00000
97 -5.0601 2.00000
98 -5.0377 2.00000
99 -5.0005 2.00000
100 -4.9830 2.00000
101 -4.9476 2.00000
102 -4.9285 2.00000
103 -4.8959 2.00000
104 -4.7631 2.00000
105 -4.7514 2.00000
106 -4.7285 2.00000
107 -4.7029 2.00000
108 -4.6732 2.00000
109 -4.5992 2.00000
110 -4.5740 2.00000
111 -4.5519 2.00000
112 -4.4890 2.00000
113 -4.4399 2.00000
114 -4.3825 2.00000
115 -4.3621 2.00000
116 -4.2838 2.00000
117 -4.2671 2.00000
118 -4.2247 2.00000
119 -4.2054 2.00000
120 -4.1218 2.00000
121 -4.0888 2.00000
122 -4.0290 2.00000
123 -3.9902 2.00000
124 -3.9421 2.00000
125 -3.9135 2.00000
126 -3.8812 2.00000
127 -3.8615 2.00000
128 -3.7332 2.00000
129 -3.6997 2.00000
130 -3.5030 2.00000
131 -3.4801 2.00000
132 -3.4085 2.00000
133 -3.3962 2.00000
134 -3.3178 2.00000
135 -3.3090 2.00000
136 -3.1470 2.00000
137 -3.1441 2.00000
138 -3.1329 2.00000
139 -3.0813 2.00000
140 -2.9893 2.00000
141 -2.9430 2.00000
142 -2.9086 2.00000
143 -2.7335 2.00000
144 -2.6691 2.00000
145 -2.4983 2.00000
146 -2.3945 2.00000
147 -2.3907 2.00000
148 -2.2839 2.00000
149 -2.2744 2.00000
150 -2.2152 2.00000
151 -2.2113 2.00000
152 -2.1796 2.00000
153 -2.1120 2.00000
154 -2.1005 2.00000
155 -2.0118 2.00000
156 -1.9631 2.00000
157 -1.9425 2.00000
158 -1.8875 2.00000
159 -1.8706 2.00000
160 -1.7450 2.00000
161 -1.7325 2.00000
162 -1.4204 2.00562
163 -1.0652 1.75571
164 -0.9663 1.03353
165 0.3166 -0.00000
166 0.3334 -0.00000
167 0.7878 -0.00000
168 0.7995 -0.00000
169 1.4781 -0.00000
170 1.5080 -0.00000
171 1.5602 -0.00000
172 1.5654 -0.00000
173 1.5775 -0.00000
174 1.6019 -0.00000
175 1.7294 -0.00000
176 1.7357 -0.00000
177 1.9201 -0.00000
178 1.9381 -0.00000
179 2.1347 -0.00000
180 2.1621 -0.00000
181 2.1894 -0.00000
182 2.1962 -0.00000
183 2.3047 -0.00000
184 2.3101 -0.00000
185 2.3258 -0.00000
186 2.3289 -0.00000
187 2.3495 -0.00000
188 2.3644 -0.00000
189 2.5464 -0.00000
190 2.5508 -0.00000
191 2.5720 -0.00000
192 2.5850 -0.00000
193 2.7502 -0.00000
194 2.7726 -0.00000
195 3.2715 -0.00000
196 3.2764 -0.00000
197 3.3562 -0.00000
198 3.3645 -0.00000
199 3.4321 -0.00000
200 3.4566 -0.00000
201 3.4623 -0.00000
202 3.4745 -0.00000
203 3.5684 -0.00000
204 3.5940 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1235 2.00000
2 -24.8932 2.00000
3 -24.5191 2.00000
4 -24.3094 2.00000
5 -22.5411 2.00000
6 -21.7494 2.00000
7 -21.7388 2.00000
8 -21.6275 2.00000
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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 28760.75985-34229.32328 28207.96652 97.87637 -41.67783 -67.70907
Hartree 33161.18224-27920.92615 32174.42157 71.43903 -49.70653 -57.24868
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Total -6.0398569 -14.6474114 -17.6577939 -1.6285422 0.8380872 -0.6161317
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.209E+02 0.616E+01 0.666E-04 0.404E-02 -.213E-03
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.209E+02 -.643E+01 0.409E-04 0.333E-02 -.310E-03
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0.262E+02 0.624E+03 0.507E+02 -.500E+02 -.645E+03 -.571E+02 0.238E+02 0.209E+02 0.636E+01 0.771E-04 0.308E-02 -.187E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.593E+01 0.251E-04 0.368E-02 0.717E-03
0.402E+02 -.860E+02 0.313E+02 -.453E+02 0.870E+02 -.358E+02 0.511E+01 -.953E+00 0.450E+01 0.108E-03 -.139E-02 0.138E-03
-.412E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.836E+00 -.466E+01 0.543E-04 0.631E-03 0.619E-04
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0.418E+02 -.854E+02 -.288E+02 -.469E+02 0.865E+02 0.332E+02 0.510E+01 -.110E+01 -.443E+01 0.960E-04 -.141E-02 -.524E-04
0.504E+02 -.115E+03 -.284E+01 -.569E+02 0.120E+03 0.455E+00 0.615E+01 -.549E+01 0.230E+01 -.113E-03 -.175E-02 0.379E-03
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0.370E+02 -.822E+02 0.303E+02 -.421E+02 0.832E+02 -.347E+02 0.508E+01 -.950E+00 0.442E+01 0.172E-03 -.144E-02 0.145E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.843E+00 -.467E+01 0.140E-04 0.624E-03 0.370E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.357E+02 -.530E+01 0.880E+00 0.469E+01 0.374E-04 0.503E-03 -.789E-04
0.350E+02 -.850E+02 -.334E+02 -.401E+02 0.861E+02 0.379E+02 0.508E+01 -.102E+01 -.448E+01 0.186E-03 -.140E-02 -.104E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.356E+02 -.530E+01 0.872E+00 -.469E+01 0.537E-04 0.484E-03 -.552E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.848E+00 0.465E+01 0.200E-04 0.610E-03 0.632E-04
0.514E+01 -.487E+02 -.458E+00 -.362E+01 0.387E+02 -.211E+01 -.123E+01 0.808E+01 0.206E+01 -.151E-02 0.266E-02 0.195E-02
0.195E+02 -.482E+03 -.300E+02 -.218E+02 0.494E+03 0.322E+02 0.245E+01 -.119E+02 -.256E+01 -.455E-02 -.956E-02 0.530E-02
-.208E+03 -.752E+03 -.753E+02 0.250E+03 0.766E+03 0.689E+02 -.422E+02 -.134E+02 0.636E+01 0.671E-02 -.998E-02 0.542E-02
-.164E+01 -.752E+03 0.349E+03 0.104E+02 0.768E+03 -.396E+03 -.894E+01 -.158E+02 0.459E+02 -.543E-02 -.124E-01 -.956E-02
0.459E+02 -.779E+03 -.335E+03 -.567E+02 0.795E+03 0.378E+03 0.110E+02 -.160E+02 -.432E+02 0.233E-02 -.784E-02 0.899E-02
0.184E+03 -.741E+03 0.420E+02 -.222E+03 0.753E+03 -.330E+02 0.385E+02 -.112E+02 -.938E+01 -.655E-02 -.968E-02 -.293E-02
0.923E+02 -.884E+03 -.131E+03 -.986E+02 0.935E+03 0.142E+03 0.549E+01 -.477E+02 -.947E+01 -.585E-02 0.104E-01 0.881E-02
-.161E+03 -.810E+03 0.223E+03 0.163E+03 0.814E+03 -.225E+03 -.221E+01 -.492E+01 0.244E+01 0.421E-02 0.568E-02 -.601E-02
-----------------------------------------------------------------------------------------------
-.691E+02 0.570E+02 0.197E+02 0.853E-13 0.364E-11 -.853E-13 0.691E+02 -.569E+02 -.197E+02 -.911E-02 -.119E+00 0.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50100 7.77838 0.68155 -0.004820 0.000625 0.008061
6.50385 9.75376 4.81868 -0.000153 0.001389 -0.012456
0.75316 7.77494 2.09195 -0.000022 0.004196 -0.007492
0.75426 9.70383 3.44420 0.003360 -0.002975 0.012316
6.55915 13.71529 4.73439 -0.040544 -0.160525 -0.053412
0.79246 13.60955 3.32794 0.052687 0.021117 0.053520
6.50112 11.60694 0.71179 0.059314 0.021541 -0.055646
6.47462 5.80787 4.79193 0.002814 -0.009029 0.006153
0.76056 11.60752 2.08851 0.016003 0.004492 0.022050
0.72652 5.78890 3.40225 0.000726 -0.009083 -0.006754
2.55415 16.70482 5.70929 0.038069 -0.376219 0.019521
6.50385 7.79209 6.11727 -0.001097 0.002312 0.007759
6.50676 9.71752 10.17702 -0.003705 -0.032963 -0.015525
0.75563 7.80345 7.52076 0.003827 -0.004572 -0.020938
0.76205 9.78020 8.80526 -0.000581 0.026200 0.019688
6.49790 13.60150 10.29226 0.159170 0.079513 -0.108961
0.75610 13.74523 8.91443 0.084906 -0.794709 0.263436
6.51381 11.75118 6.08754 0.002399 0.007580 0.014364
6.47526 5.78754 10.21614 -0.001734 -0.005958 0.010926
0.75839 11.76745 7.50440 0.015790 0.229052 0.114107
0.72815 5.81048 8.83043 -0.000450 -0.021811 -0.000874
2.66925 7.77753 0.68218 0.001262 0.001018 0.007452
2.67482 9.74656 4.81269 -0.006048 0.052825 0.005559
4.58533 7.77902 2.09158 0.001137 -0.009895 -0.013101
4.59225 9.70577 3.44480 -0.005756 -0.028862 0.011953
2.71468 13.69815 4.71577 0.022517 -0.127541 -0.023065
4.64504 13.63473 3.34147 -0.054843 0.018352 0.061957
2.68853 11.60756 0.72288 -0.038780 -0.006925 -0.036091
2.64320 5.80168 4.79043 -0.000753 -0.006754 0.005639
4.60207 11.62149 2.11136 -0.007577 -0.000587 -0.020101
4.55906 5.79201 3.40174 0.002744 -0.007554 -0.006327
2.66942 7.78610 6.11601 0.005106 0.015959 0.002081
2.67862 9.71906 10.18245 -0.000372 -0.015317 -0.012541
4.58644 7.79699 7.51595 -0.000214 0.005221 -0.003906
4.59221 9.77152 8.80192 -0.001907 0.007335 0.017297
2.67303 13.59279 10.30546 -0.078883 0.007335 -0.004324
4.57430 13.68582 8.91632 -0.046098 0.072361 -0.097948
2.68079 11.73925 6.09866 -0.028800 0.127066 -0.036014
2.64318 5.78701 10.21728 0.003411 -0.009930 0.008574
4.59967 11.75908 7.50481 -0.014184 0.019129 0.016243
4.55893 5.80648 8.83048 0.000228 -0.010293 -0.007138
4.60453 16.73903 8.01357 0.244231 -0.261173 0.272268
2.76013 15.06346 5.60855 -0.322006 -0.114472 0.219236
0.85700 14.92921 2.29251 -0.025370 0.028616 -0.029120
2.55849 4.50438 5.86507 0.003266 0.003920 -0.002953
0.64051 4.48119 2.33979 0.004157 0.002882 0.006030
2.77646 14.90882 0.50269 -0.009912 0.014518 0.063372
0.99036 15.17755 8.17439 0.273176 0.061136 -0.098854
2.55707 4.48227 0.44592 0.004774 0.003142 -0.005896
0.64282 4.52410 7.74279 0.004695 -0.000092 0.003915
6.53045 15.04837 5.69806 0.168383 0.127864 0.069843
4.70409 14.93698 2.29045 0.023259 0.016389 -0.073171
6.38902 4.51196 5.86829 0.002704 0.002271 -0.003916
4.47447 4.48465 2.33889 0.003752 0.003204 0.006428
6.60633 14.92526 0.48071 -0.046023 0.028871 0.062583
4.54818 15.07867 8.05482 0.067781 0.108609 0.050066
6.38981 4.48335 0.44535 0.004891 0.003336 -0.006995
4.47332 4.51825 7.74497 0.005114 0.001330 0.004996
0.09363 15.03290 1.63923 -0.003594 -0.002572 0.002018
7.15002 4.42572 6.51962 0.000282 -0.001656 -0.001981
1.40001 4.38983 1.68916 -0.001774 -0.002183 0.000629
2.00947 15.03369 1.14890 0.040076 0.010636 -0.016044
0.27365 15.77509 7.92218 -0.420774 0.392071 -0.093581
7.14867 4.39243 1.09707 -0.001677 -0.001876 -0.002739
1.40532 4.43256 7.09408 -0.000533 -0.005332 -0.001105
7.23336 15.73743 5.65558 -0.168457 0.010377 -0.030936
3.93518 15.04008 1.64040 -0.004834 0.008848 0.038100
3.31861 4.41739 6.51696 0.001546 -0.000443 -0.001201
5.23323 4.39311 1.68728 -0.001506 -0.000083 0.002541
5.84416 15.03896 1.13430 -0.020904 0.054648 0.029378
3.31652 4.39173 1.09680 -0.002024 -0.001112 -0.001950
5.23530 4.43012 7.09501 -0.000325 -0.004461 0.000122
3.36024 18.85209 7.07064 0.296216 -1.839424 -0.510575
3.54346 17.34917 6.88238 0.115892 -0.293867 -0.362825
6.16494 17.09304 7.81334 -0.217030 -0.044489 0.005509
2.78325 17.15919 4.21285 -0.205825 0.350411 -0.328270
4.25235 17.23030 9.50044 0.092413 -0.057982 -0.219011
0.95736 16.93445 6.02575 0.611176 -0.069594 -0.300167
3.23037 19.74614 7.28516 -0.801841 3.149336 1.161062
4.53844 18.93653 5.49855 0.148480 -0.764730 -0.052844
-----------------------------------------------------------------------------------
total drift: 0.027501 -0.018606 0.000094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9263441574 eV
energy without entropy= -443.8538729071 energy(sigma->0) = -443.90218707
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.706
2 0.724 0.927 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.706 0.923 0.168 1.797
6 0.711 0.922 0.153 1.786
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.726 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.626 0.944 0.475 2.045
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.712 0.921 0.153 1.786
17 0.706 0.920 0.173 1.799
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.909 0.054 1.690
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.915 0.175 1.793
27 0.712 0.919 0.154 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.924 0.153 1.789
37 0.704 0.918 0.172 1.794
38 0.726 0.915 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.624 0.944 0.475 2.043
43 1.237 2.970 0.005 4.212
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.245 2.957 0.010 4.212
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.942 0.010 4.197
52 1.247 2.936 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.963 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 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 0.137 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 0.147 0.009 0.001 0.157
74 0.995 2.133 0.006 3.134
75 1.473 3.750 0.005 5.228
76 1.475 3.754 0.006 5.235
77 1.474 3.746 0.006 5.226
78 1.472 3.746 0.005 5.223
79 1.473 3.762 0.008 5.244
80 1.495 3.572 0.000 5.067
--------------------------------------------------
tot 61.85 110.40 5.02 177.27
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 845.242
User time (sec): 843.430
System time (sec): 1.812
Elapsed time (sec): 845.339
Maximum memory used (kb): 1588756.
Average memory used (kb): N/A
Minor page faults: 180948
Major page faults: 0
Voluntary context switches: 8903