iterations/neb0_image03_iter58_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 21:10:34
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 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 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 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.102 0.542 0.824- 48 1.65 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.607 0.538 0.309- 52 1.68 5 2.36 26 2.36 30 2.37
28 0.350 0.458 0.067- 33 2.34 36 2.34 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 0.602 0.459 0.193- 25 2.34 28 2.36 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.596 0.659 0.743- 77 1.60 75 1.62 56 1.64 74 1.68
43 0.354 0.593 0.523- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.754- 63 0.99 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.527- 66 0.99 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.64 37 1.65
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 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.028 0.622 0.736- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.940 0.622 0.519- 51 0.99
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.726 0.651- 74 1.08
74 0.450 0.684 0.643- 73 1.08 11 1.68 42 1.68
75 0.798 0.675 0.719- 42 1.62
76 0.364 0.680 0.393- 11 1.60
77 0.561 0.680 0.880- 42 1.60
78 0.125 0.668 0.546- 11 1.62
79 0.454 0.785 0.640-
80 0.581 0.766 0.513-
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)
0.848453510 0.307155840 0.063058100
0.848955180 0.385250730 0.444883120
0.098431390 0.307063440 0.193066270
0.098705890 0.383312670 0.318030780
0.855991930 0.541014030 0.436734160
0.103359150 0.537539970 0.307571180
0.850625310 0.458967610 0.064509390
0.845178610 0.229345380 0.442134830
0.099598410 0.458541660 0.193167880
0.095058420 0.228584930 0.314013900
0.332914830 0.657065270 0.528772340
0.848886430 0.307700420 0.564635290
0.849354370 0.383853420 0.939062930
0.099046590 0.308323040 0.693833180
0.099460400 0.386627410 0.812229900
0.850755490 0.537820180 0.948722000
0.102123830 0.541732260 0.824317980
0.850149370 0.464000860 0.562939990
0.845115980 0.228502520 0.942598150
0.099170330 0.465449640 0.693417620
0.095248640 0.229427000 0.814834890
0.348316730 0.307058410 0.063045620
0.348700840 0.385506030 0.444773250
0.598302890 0.307110290 0.193037060
0.598948780 0.383497380 0.317902200
0.354096120 0.539835100 0.433859390
0.606556040 0.538323890 0.308618710
0.350335940 0.458136400 0.066885530
0.345113090 0.229260980 0.442020230
0.601646430 0.459013870 0.193457450
0.595124210 0.228651260 0.314065240
0.348679600 0.307802740 0.564162650
0.349263310 0.383698200 0.939421440
0.598557710 0.307929140 0.693508200
0.599115420 0.385840610 0.812324930
0.349954540 0.536534510 0.952007480
0.597853040 0.539211680 0.824759950
0.348823560 0.463948980 0.563238130
0.345156000 0.228461870 0.942675820
0.599302330 0.464140860 0.692418820
0.595087190 0.229278500 0.814749350
0.596412250 0.658848380 0.743045380
0.353535820 0.592790440 0.523026400
0.111115870 0.589782500 0.211860180
0.334206730 0.177951500 0.541085310
0.083876160 0.176878490 0.216045240
0.362871250 0.588768250 0.047226850
0.127584980 0.598751930 0.753665110
0.334026430 0.176904940 0.041024440
0.084239400 0.178548330 0.714564190
0.853618110 0.593455230 0.527053500
0.614328490 0.590170780 0.211881780
0.834009870 0.178090010 0.541332760
0.584177990 0.176993450 0.215976580
0.861660000 0.589898150 0.044879850
0.594348250 0.594210650 0.743665440
0.834071900 0.176937210 0.040943660
0.584149440 0.178307280 0.714778590
0.011406660 0.593296600 0.151330420
0.933215100 0.174782920 0.601513580
0.182801980 0.173358370 0.155840840
0.262434190 0.593799780 0.106294680
0.027802970 0.622113900 0.735809380
0.932999430 0.173453720 0.101178250
0.183550010 0.175023990 0.654515080
0.939596630 0.622211080 0.518761530
0.513086950 0.593948350 0.152648440
0.433334770 0.174505230 0.601264320
0.683078540 0.173525880 0.155725270
0.761583630 0.594216430 0.104889370
0.432942030 0.173452430 0.101262050
0.683394350 0.174916620 0.654633390
0.438140030 0.726188020 0.651248330
0.450353310 0.683893580 0.643419930
0.797501910 0.674988920 0.718830410
0.363875140 0.680136900 0.393315120
0.560546060 0.679589010 0.880476680
0.125417720 0.667874760 0.546453080
0.453895590 0.785037730 0.640474940
0.581334770 0.766313590 0.512845700
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)
0.84845351 0.30715584 0.06305810
0.84895518 0.38525073 0.44488312
0.09843139 0.30706344 0.19306627
0.09870589 0.38331267 0.31803078
0.85599193 0.54101403 0.43673416
0.10335915 0.53753997 0.30757118
0.85062531 0.45896761 0.06450939
0.84517861 0.22934538 0.44213483
0.09959841 0.45854166 0.19316788
0.09505842 0.22858493 0.31401390
0.33291483 0.65706527 0.52877234
0.84888643 0.30770042 0.56463529
0.84935437 0.38385342 0.93906293
0.09904659 0.30832304 0.69383318
0.09946040 0.38662741 0.81222990
0.85075549 0.53782018 0.94872200
0.10212383 0.54173226 0.82431798
0.85014937 0.46400086 0.56293999
0.84511598 0.22850252 0.94259815
0.09917033 0.46544964 0.69341762
0.09524864 0.22942700 0.81483489
0.34831673 0.30705841 0.06304562
0.34870084 0.38550603 0.44477325
0.59830289 0.30711029 0.19303706
0.59894878 0.38349738 0.31790220
0.35409612 0.53983510 0.43385939
0.60655604 0.53832389 0.30861871
0.35033594 0.45813640 0.06688553
0.34511309 0.22926098 0.44202023
0.60164643 0.45901387 0.19345745
0.59512421 0.22865126 0.31406524
0.34867960 0.30780274 0.56416265
0.34926331 0.38369820 0.93942144
0.59855771 0.30792914 0.69350820
0.59911542 0.38584061 0.81232493
0.34995454 0.53653451 0.95200748
0.59785304 0.53921168 0.82475995
0.34882356 0.46394898 0.56323813
0.34515600 0.22846187 0.94267582
0.59930233 0.46414086 0.69241882
0.59508719 0.22927850 0.81474935
0.59641225 0.65884838 0.74304538
0.35353582 0.59279044 0.52302640
0.11111587 0.58978250 0.21186018
0.33420673 0.17795150 0.54108531
0.08387616 0.17687849 0.21604524
0.36287125 0.58876825 0.04722685
0.12758498 0.59875193 0.75366511
0.33402643 0.17690494 0.04102444
0.08423940 0.17854833 0.71456419
0.85361811 0.59345523 0.52705350
0.61432849 0.59017078 0.21188178
0.83400987 0.17809001 0.54133276
0.58417799 0.17699345 0.21597658
0.86166000 0.58989815 0.04487985
0.59434825 0.59421065 0.74366544
0.83407190 0.17693721 0.04094366
0.58414944 0.17830728 0.71477859
0.01140666 0.59329660 0.15133042
0.93321510 0.17478292 0.60151358
0.18280198 0.17335837 0.15584084
0.26243419 0.59379978 0.10629468
0.02780297 0.62211390 0.73580938
0.93299943 0.17345372 0.10117825
0.18355001 0.17502399 0.65451508
0.93959663 0.62221108 0.51876153
0.51308695 0.59394835 0.15264844
0.43333477 0.17450523 0.60126432
0.68307854 0.17352588 0.15572527
0.76158363 0.59421643 0.10488937
0.43294203 0.17345243 0.10126205
0.68339435 0.17491662 0.65463339
0.43814003 0.72618802 0.65124833
0.45035331 0.68389358 0.64341993
0.79750191 0.67498892 0.71883041
0.36387514 0.68013690 0.39331512
0.56054606 0.67958901 0.88047668
0.12541772 0.66787476 0.54645308
0.45389559 0.78503773 0.64047494
0.58133477 0.76631359 0.51284570
position of ions in cartesian coordinates (Angst):
6.50178409 7.77909024 0.68337702
6.50562844 9.75693704 4.82131404
0.75428958 7.77675009 2.09230937
0.75639311 9.70785334 3.44658225
6.55955176 13.70182953 4.73300164
0.79205150 13.61384479 3.33322885
6.51842681 11.62390548 0.69910503
6.47668821 5.80844696 4.79153011
0.76323258 11.61311779 2.09341054
0.72844218 5.78918765 3.40305028
2.55115963 16.64096644 5.73044333
6.50510160 7.79288238 6.11909944
6.50868747 9.72154849 10.17686913
0.75900392 7.80865098 7.51925057
0.76217499 9.79180311 8.80234661
6.51942440 13.62094144 10.28154698
0.78258512 13.72001956 8.93334827
6.51477964 11.75137858 6.10072704
6.47620827 5.78710052 10.21518123
0.75995216 11.78807067 7.51474704
0.72989985 5.81051409 8.83057756
2.66918593 7.77662270 0.68324178
2.67212941 9.76340282 4.82012335
4.58485488 7.77793663 2.09199281
4.58980440 9.71253135 3.44518880
2.71347398 13.67197171 4.70184701
4.64809959 13.63369850 3.34458120
2.68465934 11.60285409 0.72485588
2.64463612 5.80630943 4.79028816
4.61047676 11.62507707 2.09654868
4.56049633 5.79086754 3.40360666
2.67196664 7.79547375 6.11397732
2.67643967 9.71761735 10.18075439
4.58680759 7.79867499 7.51572868
4.59108138 9.77187646 8.80337647
2.68173664 13.58838031 10.31715258
4.58140763 13.65618285 8.93813802
2.67306982 11.75006466 6.10395806
2.64496494 5.78607101 10.21602296
4.59251369 11.75492425 7.50392278
4.56021265 5.80675315 8.82965054
4.57036671 16.68612584 8.05257597
2.70918034 15.01312924 5.66817308
0.85149202 14.93694955 2.29598385
2.56105959 4.50683528 5.86388219
0.64275140 4.47966001 2.34133844
2.78071868 14.91126245 0.51180965
0.97769646 15.16411113 8.16766475
2.55967794 4.48032989 0.44459252
0.64553495 4.52195072 7.74391791
6.54136094 15.02996585 5.71181581
4.70766065 14.94678321 2.29621794
6.39110103 4.51034321 5.86656387
4.47661436 4.48257151 2.34059435
6.60298675 14.93987853 0.48637460
4.55455007 15.04909776 8.05929573
6.39157638 4.48114717 0.44371709
4.47639557 4.51584583 7.74624142
0.08741038 15.02594835 1.64000711
7.15132063 4.42658719 6.51875906
1.40082985 4.39050875 1.68888770
2.01105944 15.03869199 1.15194308
0.21305694 15.75578105 7.97415756
7.14966793 4.39292360 1.09649500
1.40656208 4.43269258 7.09315010
7.20022294 15.75824225 5.62195358
3.93183661 15.04245470 1.65429083
3.32068768 4.41955436 6.51605776
5.23449916 4.39475114 1.68763524
5.83609152 15.04924415 1.13671337
3.31767807 4.39289093 1.09740316
5.23691924 4.42997330 7.09443225
3.35751086 18.39158303 7.05774748
3.45110245 17.32042559 6.97290907
6.11133689 17.09490439 7.79015205
2.78841159 17.22528316 4.26245822
4.29552051 17.21140719 9.54195471
0.96108853 16.91472975 5.92205411
3.47824730 19.88202256 6.94099345
4.45482648 19.40781124 5.55784219
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097487E+04 (-0.1159872E+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 = 22449.53530423
-Hartree energ DENC = -36634.11098938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68918724
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01121070
eigenvalues EBANDS = -527.72530950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.48675617 eV
energy without entropy = 2097.47554547 energy(sigma->0) = 2097.48301927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2235828E+04 (-0.2145364E+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 = 22449.53530423
-Hartree energ DENC = -36634.11098938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68918724
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00412171
eigenvalues EBANDS = -2763.54634737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.34137068 eV
energy without entropy = -138.34549240 energy(sigma->0) = -138.34274459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3253198E+03 (-0.3194882E+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 = 22449.53530423
-Hartree energ DENC = -36634.11098938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68918724
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03191474
eigenvalues EBANDS = -3088.83013104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.66119080 eV
energy without entropy = -463.62927606 energy(sigma->0) = -463.65055255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1312501E+02 (-0.1307860E+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 = 22449.53530423
-Hartree energ DENC = -36634.11098938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68918724
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02986987
eigenvalues EBANDS = -3101.95718260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.78619750 eV
energy without entropy = -476.75632762 energy(sigma->0) = -476.77624087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4564185E+00 (-0.4561720E+00)
number of electron 325.9999850 magnetization
augmentation part 12.3223309 magnetization
Broyden mixing:
rms(total) = 0.43217E+01 rms(broyden)= 0.43186E+01
rms(prec ) = 0.45242E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -36634.11098938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68918724
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03000889
eigenvalues EBANDS = -3102.41346204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.24261596 eV
energy without entropy = -477.21260706 energy(sigma->0) = -477.23261299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2367342E+02 (-0.1480067E+02)
number of electron 325.9999870 magnetization
augmentation part 7.8899004 magnetization
Broyden mixing:
rms(total) = 0.42109E+01 rms(broyden)= 0.42088E+01
rms(prec ) = 0.46188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5225
0.5225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37024.53467321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80884138
PAW double counting = 19946.58083753 -19278.09301504
entropy T*S EENTRO = 0.01885936
eigenvalues EBANDS = -2708.76722578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.56919733 eV
energy without entropy = -453.58805668 energy(sigma->0) = -453.57548378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7856632E-01 (-0.8304707E+01)
number of electron 325.9999883 magnetization
augmentation part 9.5905770 magnetization
Broyden mixing:
rms(total) = 0.21828E+01 rms(broyden)= 0.21796E+01
rms(prec ) = 0.23192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7562
1.1565 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37058.53085472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37335056
PAW double counting = 23434.21903516 -22763.83598268
entropy T*S EENTRO = -0.02132573
eigenvalues EBANDS = -2675.26916467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.64776364 eV
energy without entropy = -453.62643791 energy(sigma->0) = -453.64065507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6502478E+01 (-0.9964377E+00)
number of electron 325.9999882 magnetization
augmentation part 9.6326878 magnetization
Broyden mixing:
rms(total) = 0.13617E+01 rms(broyden)= 0.13616E+01
rms(prec ) = 0.14965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
0.3962 0.9494 1.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37106.22920629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.17124414
PAW double counting = 28982.34632791 -28312.89903782
entropy T*S EENTRO = -0.01591739
eigenvalues EBANDS = -2624.93587457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14528559 eV
energy without entropy = -447.12936820 energy(sigma->0) = -447.13997979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6921335E-02 (-0.2467190E+01)
number of electron 325.9999884 magnetization
augmentation part 8.8274860 magnetization
Broyden mixing:
rms(total) = 0.11965E+01 rms(broyden)= 0.11862E+01
rms(prec ) = 0.12472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
1.9581 0.9634 0.3856 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37132.64812294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45060799
PAW double counting = 34750.64674247 -34082.29839842
entropy T*S EENTRO = 0.04857156
eigenvalues EBANDS = -2603.76878602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15220692 eV
energy without entropy = -447.20077848 energy(sigma->0) = -447.16839744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8497775E+00 (-0.3273439E+00)
number of electron 325.9999892 magnetization
augmentation part 8.7823400 magnetization
Broyden mixing:
rms(total) = 0.10915E+01 rms(broyden)= 0.10909E+01
rms(prec ) = 0.11500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
1.8840 0.9669 0.3955 0.5113 0.5113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37133.15165492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45055763
PAW double counting = 34816.55428807 -34147.96040441
entropy T*S EENTRO = 0.02795220
eigenvalues EBANDS = -2602.64034648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.30242947 eV
energy without entropy = -446.33038167 energy(sigma->0) = -446.31174687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.8286093E+00 (-0.6206054E-01)
number of electron 325.9999884 magnetization
augmentation part 8.8494991 magnetization
Broyden mixing:
rms(total) = 0.92888E+00 rms(broyden)= 0.92856E+00
rms(prec ) = 0.98437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
1.4951 1.3136 1.3136 0.8891 0.4266 0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37132.73305195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11651824
PAW double counting = 34391.24591092 -33722.27971482
entropy T*S EENTRO = 0.00445568
eigenvalues EBANDS = -2602.24511672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47382021 eV
energy without entropy = -445.47827589 energy(sigma->0) = -445.47530544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4381002E-01 (-0.8571467E+00)
number of electron 325.9999881 magnetization
augmentation part 9.6674610 magnetization
Broyden mixing:
rms(total) = 0.11460E+01 rms(broyden)= 0.11349E+01
rms(prec ) = 0.12626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
2.2625 0.8540 0.8540 0.9841 0.9841 0.3820 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37140.83325170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.23342732
PAW double counting = 33323.42853327 -32653.62226972
entropy T*S EENTRO = -0.00677310
eigenvalues EBANDS = -2594.04685469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43001019 eV
energy without entropy = -445.42323709 energy(sigma->0) = -445.42775249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1093991E+01 (-0.1226843E+00)
number of electron 325.9999895 magnetization
augmentation part 8.9519718 magnetization
Broyden mixing:
rms(total) = 0.56919E+00 rms(broyden)= 0.55275E+00
rms(prec ) = 0.60099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
2.3535 0.9393 0.9393 0.8552 0.8552 0.4028 0.4028 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37142.12989038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85861234
PAW double counting = 34600.85408522 -33931.35958170
entropy T*S EENTRO = 0.02082576
eigenvalues EBANDS = -2592.99724884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33601916 eV
energy without entropy = -444.35684492 energy(sigma->0) = -444.34296108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1639233E+00 (-0.6737005E-01)
number of electron 325.9999891 magnetization
augmentation part 9.0920677 magnetization
Broyden mixing:
rms(total) = 0.18371E+00 rms(broyden)= 0.18321E+00
rms(prec ) = 0.19413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9113
2.3387 1.2100 1.2100 0.9509 0.6145 0.6145 0.5234 0.3700 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37146.06755739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86202590
PAW double counting = 34586.18394941 -33916.64941056
entropy T*S EENTRO = -0.01887263
eigenvalues EBANDS = -2588.89940899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17209582 eV
energy without entropy = -444.15322319 energy(sigma->0) = -444.16580494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2836302E-02 (-0.6156081E-02)
number of electron 325.9999889 magnetization
augmentation part 9.1409659 magnetization
Broyden mixing:
rms(total) = 0.10243E+00 rms(broyden)= 0.10172E+00
rms(prec ) = 0.10458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9992
2.4616 1.4704 1.4704 0.9952 0.9952 0.6933 0.6933 0.4802 0.3688 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37148.39453306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87983926
PAW double counting = 34614.60162793 -33945.02308650
entropy T*S EENTRO = -0.02819906
eigenvalues EBANDS = -2586.62775912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17493212 eV
energy without entropy = -444.14673306 energy(sigma->0) = -444.16553243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3319185E-01 (-0.3879797E-02)
number of electron 325.9999888 magnetization
augmentation part 9.2267405 magnetization
Broyden mixing:
rms(total) = 0.17823E+00 rms(broyden)= 0.17675E+00
rms(prec ) = 0.19687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
2.2521 2.2521 1.1674 1.1674 1.0783 0.9949 0.6271 0.6271 0.4682 0.3730
0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37153.00322942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03087924
PAW double counting = 34727.47915905 -34057.86511453
entropy T*S EENTRO = -0.05898380
eigenvalues EBANDS = -2582.20801295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20812397 eV
energy without entropy = -444.14914017 energy(sigma->0) = -444.18846270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1130612E-01 (-0.1173818E-02)
number of electron 325.9999889 magnetization
augmentation part 9.1572024 magnetization
Broyden mixing:
rms(total) = 0.48636E-01 rms(broyden)= 0.47246E-01
rms(prec ) = 0.50677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
2.3718 1.7721 1.7721 1.1389 1.1389 0.8773 0.8773 0.6336 0.6336 0.4677
0.3747 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37153.84221382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10293712
PAW double counting = 34757.36427733 -34087.74904292
entropy T*S EENTRO = -0.03686195
eigenvalues EBANDS = -2581.45309205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19681785 eV
energy without entropy = -444.15995591 energy(sigma->0) = -444.18453054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5609820E-02 (-0.4346943E-03)
number of electron 325.9999889 magnetization
augmentation part 9.1607933 magnetization
Broyden mixing:
rms(total) = 0.40826E-01 rms(broyden)= 0.40804E-01
rms(prec ) = 0.44704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
2.2965 2.2965 1.9637 1.1997 1.1997 0.9340 0.9340 0.8099 0.6398 0.6398
0.4668 0.3743 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37154.43527738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12152544
PAW double counting = 34774.67229432 -34105.05970402
entropy T*S EENTRO = -0.03790011
eigenvalues EBANDS = -2580.88054436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20242767 eV
energy without entropy = -444.16452756 energy(sigma->0) = -444.18979430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1329084E-02 (-0.3482292E-03)
number of electron 325.9999890 magnetization
augmentation part 9.1465585 magnetization
Broyden mixing:
rms(total) = 0.12059E-01 rms(broyden)= 0.11564E-01
rms(prec ) = 0.12728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
2.7882 1.9938 1.9938 1.1627 1.1627 1.2221 1.0284 0.6390 0.6390 0.7566
0.7566 0.4653 0.3744 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37155.67240378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17332006
PAW double counting = 34800.43118612 -34130.83121933
entropy T*S EENTRO = -0.03247235
eigenvalues EBANDS = -2579.68934593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20375676 eV
energy without entropy = -444.17128441 energy(sigma->0) = -444.19293264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1626015E-02 (-0.8591105E-04)
number of electron 325.9999890 magnetization
augmentation part 9.1345534 magnetization
Broyden mixing:
rms(total) = 0.27468E-01 rms(broyden)= 0.27242E-01
rms(prec ) = 0.30005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.9021 1.8443 1.8443 1.2476 1.2476 1.1640 1.1640 0.8917 0.8917 0.6362
0.6362 0.6517 0.4676 0.3744 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37156.18446457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20074581
PAW double counting = 34821.49369535 -34151.90486876
entropy T*S EENTRO = -0.02797659
eigenvalues EBANDS = -2579.19969245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20538277 eV
energy without entropy = -444.17740618 energy(sigma->0) = -444.19605724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2279685E-03 (-0.6514996E-04)
number of electron 325.9999890 magnetization
augmentation part 9.1495364 magnetization
Broyden mixing:
rms(total) = 0.98730E-02 rms(broyden)= 0.94643E-02
rms(prec ) = 0.10933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0997
2.8588 2.1333 2.1333 1.2917 1.2917 1.0616 1.0616 0.9016 0.9016 0.6365
0.6365 0.7461 0.7461 0.4667 0.3744 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37156.63533170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20347604
PAW double counting = 34820.65608586 -34151.06937950
entropy T*S EENTRO = -0.03359734
eigenvalues EBANDS = -2578.74404254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20561074 eV
energy without entropy = -444.17201340 energy(sigma->0) = -444.19441163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1050388E-02 (-0.1460243E-04)
number of electron 325.9999890 magnetization
augmentation part 9.1438581 magnetization
Broyden mixing:
rms(total) = 0.55039E-02 rms(broyden)= 0.54476E-02
rms(prec ) = 0.64368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
3.6152 2.6056 2.6056 1.3068 1.3068 1.1740 1.1740 1.1807 0.6373 0.6373
0.8871 0.8871 0.7326 0.7326 0.4671 0.3744 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37156.92630032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21072097
PAW double counting = 34825.92797137 -34156.34811813
entropy T*S EENTRO = -0.03146928
eigenvalues EBANDS = -2578.45664417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20666113 eV
energy without entropy = -444.17519185 energy(sigma->0) = -444.19617137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2425409E-02 (-0.7092704E-04)
number of electron 325.9999889 magnetization
augmentation part 9.1494847 magnetization
Broyden mixing:
rms(total) = 0.11238E-01 rms(broyden)= 0.11155E-01
rms(prec ) = 0.12423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
3.8105 2.7979 2.2736 1.4725 1.1861 1.1861 1.2132 1.2132 0.6370 0.6370
0.8744 0.8744 0.7679 0.7679 0.3537 0.3744 0.4672 0.5640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.11903539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22945372
PAW double counting = 34834.09566650 -34164.52620343
entropy T*S EENTRO = -0.03360722
eigenvalues EBANDS = -2577.27253917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20908654 eV
energy without entropy = -444.17547932 energy(sigma->0) = -444.19788413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8135784E-04 (-0.1403896E-04)
number of electron 325.9999889 magnetization
augmentation part 9.1511969 magnetization
Broyden mixing:
rms(total) = 0.12446E-01 rms(broyden)= 0.12440E-01
rms(prec ) = 0.13790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
4.2094 2.7810 2.3918 1.2903 1.2903 1.2174 1.2174 0.9735 0.9735 0.8992
0.8992 0.6370 0.6370 0.7988 0.3537 0.3744 0.4671 0.6354 0.6354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.17849843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22493870
PAW double counting = 34830.12923805 -34160.55859027
entropy T*S EENTRO = -0.03383805
eigenvalues EBANDS = -2577.20959634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20916789 eV
energy without entropy = -444.17532985 energy(sigma->0) = -444.19788854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1622260E-03 (-0.5969209E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1447511 magnetization
Broyden mixing:
rms(total) = 0.34377E-02 rms(broyden)= 0.31231E-02
rms(prec ) = 0.35091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
4.8767 2.7623 2.0175 2.0175 1.3274 1.3274 1.0547 1.0547 0.6373 0.6373
0.9377 0.9377 0.9480 0.9480 0.3537 0.3744 0.4671 0.7693 0.6696 0.6696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.32885136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23090681
PAW double counting = 34835.68181809 -34166.11340430
entropy T*S EENTRO = -0.03140253
eigenvalues EBANDS = -2577.06557527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20933012 eV
energy without entropy = -444.17792759 energy(sigma->0) = -444.19886261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3459249E-03 (-0.6810454E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1440231 magnetization
Broyden mixing:
rms(total) = 0.41715E-02 rms(broyden)= 0.41483E-02
rms(prec ) = 0.45915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
5.0508 2.8289 2.2691 2.2691 1.3095 1.3095 1.0303 1.0303 1.0776 1.0776
0.6374 0.6374 0.9237 0.9237 0.3537 0.3744 0.4671 0.8242 0.7768 0.6803
0.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.41601417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22985985
PAW double counting = 34836.72703437 -34167.15703932
entropy T*S EENTRO = -0.03121861
eigenvalues EBANDS = -2576.97947661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20967604 eV
energy without entropy = -444.17845744 energy(sigma->0) = -444.19926984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.8895229E-04 (-0.2073070E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1434518 magnetization
Broyden mixing:
rms(total) = 0.49406E-02 rms(broyden)= 0.49370E-02
rms(prec ) = 0.54685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
5.9150 2.6989 2.5417 2.5417 1.2465 1.2465 1.0043 1.0043 1.2468 1.2468
0.6373 0.6373 0.8885 0.8885 0.9215 0.9215 0.3537 0.3744 0.4671 0.7305
0.6754 0.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.44167602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22807324
PAW double counting = 34836.00048996 -34166.42918160
entropy T*S EENTRO = -0.03108484
eigenvalues EBANDS = -2576.95356418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20976500 eV
energy without entropy = -444.17868016 energy(sigma->0) = -444.19940338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3388863E-04 (-0.1152594E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1448439 magnetization
Broyden mixing:
rms(total) = 0.19887E-02 rms(broyden)= 0.19685E-02
rms(prec ) = 0.21629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
6.2525 2.8920 2.4343 2.4343 1.7188 1.2923 1.2923 1.0295 1.0295 1.1392
1.1392 0.6373 0.6373 1.0130 0.8684 0.8684 0.3537 0.3744 0.4671 0.7848
0.7848 0.6583 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.47689939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22635445
PAW double counting = 34834.70605105 -34165.13344181
entropy T*S EENTRO = -0.03161473
eigenvalues EBANDS = -2576.91742689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20979888 eV
energy without entropy = -444.17818415 energy(sigma->0) = -444.19926064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4391918E-04 (-0.6220061E-06)
number of electron 325.9999890 magnetization
augmentation part 9.1457950 magnetization
Broyden mixing:
rms(total) = 0.70010E-03 rms(broyden)= 0.64592E-03
rms(prec ) = 0.68686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
6.6840 2.6905 2.6905 2.4175 2.4175 1.2832 1.2832 1.2264 1.2264 1.0600
1.0600 0.6373 0.6373 0.9514 0.9125 0.9125 0.8474 0.8474 0.3537 0.3744
0.4671 0.7033 0.6658 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.49714207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22530439
PAW double counting = 34833.41286509 -34163.83969940
entropy T*S EENTRO = -0.03196239
eigenvalues EBANDS = -2576.89638687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20984280 eV
energy without entropy = -444.17788042 energy(sigma->0) = -444.19918868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3109568E-04 (-0.2365232E-06)
number of electron 325.9999890 magnetization
augmentation part 9.1455039 magnetization
Broyden mixing:
rms(total) = 0.55078E-03 rms(broyden)= 0.55002E-03
rms(prec ) = 0.59555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
6.9677 2.9969 2.9969 2.3166 2.3166 1.3317 1.3317 1.2002 1.2002 1.0309
1.0309 1.0876 1.0876 0.6373 0.6373 0.3537 0.3744 0.4671 0.8816 0.8816
0.8134 0.8134 0.7597 0.6615 0.6615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.51741677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22514394
PAW double counting = 34832.78913858 -34163.21578127
entropy T*S EENTRO = -0.03183646
eigenvalues EBANDS = -2576.87630036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20987390 eV
energy without entropy = -444.17803744 energy(sigma->0) = -444.19926175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1475080E-04 (-0.1433117E-06)
number of electron 325.9999890 magnetization
augmentation part 9.1460491 magnetization
Broyden mixing:
rms(total) = 0.72762E-03 rms(broyden)= 0.71886E-03
rms(prec ) = 0.80255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
7.1210 3.6493 2.6094 2.3174 2.3174 1.4772 1.4772 1.2393 1.2393 1.0558
1.0558 1.2147 1.2147 0.6373 0.6373 0.8522 0.8522 0.9078 0.9078 0.3744
0.3537 0.4671 0.6628 0.6628 0.7484 0.7484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.52306244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22408547
PAW double counting = 34831.62743681 -34162.05345905
entropy T*S EENTRO = -0.03203119
eigenvalues EBANDS = -2576.87003669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20988865 eV
energy without entropy = -444.17785746 energy(sigma->0) = -444.19921159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7423365E-05 (-0.1670714E-06)
number of electron 325.9999890 magnetization
augmentation part 9.1460491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22449.53530423
-Hartree energ DENC = -37158.52401455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22362240
PAW double counting = 34831.16064069 -34161.58646613
entropy T*S EENTRO = -0.03197951
eigenvalues EBANDS = -2576.86887742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20989607 eV
energy without entropy = -444.17791657 energy(sigma->0) = -444.19923624
--------------------------------------------------------------------------------------------------------
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 -89.7237 2 -89.7489 3 -89.7205 4 -89.7237 5 -89.8408
6 -89.8621 7 -89.5828 8 -90.0633 9 -89.5829 10 -90.0575
11 -90.3600 12 -89.6888 13 -89.7288 14 -89.7003 15 -89.7722
16 -89.8341 17 -89.8149 18 -89.6973 19 -90.0574 20 -89.7058
21 -90.0657 22 -89.7162 23 -89.7631 24 -89.7208 25 -89.7239
26 -89.9690 27 -89.8527 28 -89.5530 29 -90.0680 30 -89.5823
31 -90.0560 32 -89.6977 33 -89.7257 34 -89.6967 35 -89.7673
36 -89.7751 37 -89.9273 38 -89.7176 39 -90.0519 40 -89.7279
41 -90.0635 42 -90.2869 43 -76.5236 44 -76.6647 45 -76.8512
46 -76.8544 47 -76.5950 48 -76.4025 49 -76.8511 50 -76.8526
51 -76.3609 52 -76.6235 53 -76.8446 54 -76.8514 55 -76.6473
56 -76.4526 57 -76.8559 58 -76.8466 59 -39.8540 60 -40.1588
61 -40.1904 62 -39.8179 63 -40.1780 64 -40.1894 65 -40.1605
66 -40.1017 67 -39.7861 68 -40.1663 69 -40.1870 70 -39.8104
71 -40.1876 72 -40.1563 73 -37.7660 74 -68.0080 75 -80.5834
76 -80.3653 77 -80.3653 78 -80.8374 79 -79.3432 80 -78.8728
E-fermi : -0.7515 XC(G=0): -5.5524 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1125 2.00000
2 -24.9078 2.00000
3 -24.4109 2.00000
4 -24.3465 2.00000
5 -22.9704 2.00000
6 -21.5897 2.00000
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10 -21.0590 2.00000
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18 -20.6057 2.00000
19 -20.5875 2.00000
20 -20.5593 2.00000
21 -20.4829 2.00000
22 -20.2915 2.00000
23 -16.0309 2.00000
24 -12.2285 2.00000
25 -11.5529 2.00000
26 -11.2310 2.00000
27 -11.1544 2.00000
28 -10.8116 2.00000
29 -10.8024 2.00000
30 -10.6031 2.00000
31 -10.4881 2.00000
32 -10.3084 2.00000
33 -10.2752 2.00000
34 -10.1832 2.00000
35 -10.1654 2.00000
36 -10.0828 2.00000
37 -10.0541 2.00000
38 -9.9443 2.00000
39 -9.9235 2.00000
40 -9.9014 2.00000
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42 -9.5494 2.00000
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50 -8.7508 2.00000
51 -8.7114 2.00000
52 -8.5773 2.00000
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55 -8.2066 2.00000
56 -8.0085 2.00000
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62 -7.5114 2.00000
63 -7.4430 2.00000
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66 -6.9520 2.00000
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70 -6.7881 2.00000
71 -6.7632 2.00000
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73 -6.6548 2.00000
74 -6.6510 2.00000
75 -6.5832 2.00000
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77 -6.3871 2.00000
78 -6.2540 2.00000
79 -6.1769 2.00000
80 -6.1096 2.00000
81 -5.8816 2.00000
82 -5.7297 2.00000
83 -5.6696 2.00000
84 -5.6152 2.00000
85 -5.5981 2.00000
86 -5.5770 2.00000
87 -5.5072 2.00000
88 -5.5017 2.00000
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90 -5.4045 2.00000
91 -5.3661 2.00000
92 -5.2274 2.00000
93 -5.2181 2.00000
94 -5.0608 2.00000
95 -5.0047 2.00000
96 -4.9324 2.00000
97 -4.8804 2.00000
98 -4.8748 2.00000
99 -4.8607 2.00000
100 -4.7981 2.00000
101 -4.7320 2.00000
102 -4.6496 2.00000
103 -4.6408 2.00000
104 -4.5801 2.00000
105 -4.5726 2.00000
106 -4.5615 2.00000
107 -4.5119 2.00000
108 -4.5048 2.00000
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112 -4.3603 2.00000
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114 -4.2877 2.00000
115 -4.2770 2.00000
116 -4.2446 2.00000
117 -4.1060 2.00000
118 -4.0716 2.00000
119 -3.9892 2.00000
120 -3.9832 2.00000
121 -3.9433 2.00000
122 -3.9374 2.00000
123 -3.8671 2.00000
124 -3.6340 2.00000
125 -3.6060 2.00000
126 -3.5901 2.00000
127 -3.5709 2.00000
128 -3.4838 2.00000
129 -3.4497 2.00000
130 -3.4116 2.00000
131 -3.3738 2.00000
132 -3.3544 2.00000
133 -3.3252 2.00000
134 -3.3196 2.00000
135 -3.1833 2.00000
136 -3.0591 2.00000
137 -3.0206 2.00000
138 -2.5276 2.00000
139 -2.5013 2.00000
140 -2.4274 2.00000
141 -2.3316 2.00000
142 -2.2813 2.00000
143 -2.1990 2.00000
144 -2.1970 2.00000
145 -2.1862 2.00000
146 -2.1625 2.00000
147 -2.1179 2.00000
148 -2.1131 2.00000
149 -2.0926 2.00000
150 -2.0365 2.00000
151 -1.9934 2.00000
152 -1.9384 2.00000
153 -1.9165 2.00000
154 -1.8362 2.00000
155 -1.8183 2.00000
156 -1.6964 2.00000
157 -1.6495 2.00000
158 -1.6081 2.00000
159 -1.5212 2.00000
160 -1.3228 2.00041
161 -1.0779 2.04318
162 -0.8494 1.72904
163 -0.7003 0.58237
164 -0.5300 -0.06595
165 0.4381 -0.00000
166 0.7574 -0.00000
167 0.7626 -0.00000
168 0.8330 -0.00000
169 0.8348 -0.00000
170 0.8411 -0.00000
171 1.0099 -0.00000
172 1.0357 -0.00000
173 1.0726 -0.00000
174 1.1241 -0.00000
175 1.1841 -0.00000
176 1.3360 -0.00000
177 1.3509 -0.00000
178 1.4959 -0.00000
179 1.6781 -0.00000
180 1.7045 -0.00000
181 1.8233 -0.00000
182 1.8263 -0.00000
183 2.1908 -0.00000
184 2.2049 -0.00000
185 2.2743 -0.00000
186 2.3509 -0.00000
187 2.3605 -0.00000
188 2.4023 -0.00000
189 2.5229 -0.00000
190 2.5695 -0.00000
191 2.5921 -0.00000
192 2.6171 -0.00000
193 2.6410 -0.00000
194 2.6777 -0.00000
195 2.6790 -0.00000
196 2.9359 -0.00000
197 2.9436 -0.00000
198 3.0130 -0.00000
199 3.1044 -0.00000
200 3.2763 -0.00000
201 3.3028 -0.00000
202 3.3115 -0.00000
203 3.3220 -0.00000
204 3.3345 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1114 2.00000
2 -24.9078 2.00000
3 -24.4103 2.00000
4 -24.3459 2.00000
5 -22.9701 2.00000
6 -21.4327 2.00000
7 -21.4310 2.00000
8 -21.3997 2.00000
9 -21.3978 2.00000
10 -21.2866 2.00000
11 -21.2578 2.00000
12 -20.7406 2.00000
13 -20.7391 2.00000
14 -20.7006 2.00000
15 -20.6985 2.00000
16 -20.6983 2.00000
17 -20.6930 2.00000
18 -20.6328 2.00000
19 -20.5753 2.00000
20 -20.4907 2.00000
21 -20.4648 2.00000
22 -20.4286 2.00000
23 -16.0303 2.00000
24 -11.7029 2.00000
25 -11.6924 2.00000
26 -11.0869 2.00000
27 -11.0584 2.00000
28 -10.8510 2.00000
29 -10.8068 2.00000
30 -10.6980 2.00000
31 -10.6835 2.00000
32 -10.6100 2.00000
33 -10.4959 2.00000
34 -10.4298 2.00000
35 -10.3758 2.00000
36 -10.2176 2.00000
37 -10.1722 2.00000
38 -10.1546 2.00000
39 -10.1054 2.00000
40 -9.6227 2.00000
41 -9.5938 2.00000
42 -9.5436 2.00000
43 -9.4687 2.00000
44 -9.4280 2.00000
45 -9.3355 2.00000
46 -9.2708 2.00000
47 -9.2677 2.00000
48 -9.1998 2.00000
49 -9.1531 2.00000
50 -8.5749 2.00000
51 -8.5426 2.00000
52 -8.5185 2.00000
53 -8.3237 2.00000
54 -8.3196 2.00000
55 -8.2385 2.00000
56 -8.1483 2.00000
57 -7.9285 2.00000
58 -7.8251 2.00000
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60 -7.4192 2.00000
61 -7.4098 2.00000
62 -7.3517 2.00000
63 -7.3335 2.00000
64 -7.2206 2.00000
65 -7.2111 2.00000
66 -6.9532 2.00000
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68 -6.7717 2.00000
69 -6.7390 2.00000
70 -6.6546 2.00000
71 -6.5709 2.00000
72 -6.5040 2.00000
73 -6.4923 2.00000
74 -6.3830 2.00000
75 -6.2363 2.00000
76 -5.9669 2.00000
77 -5.9004 2.00000
78 -5.8562 2.00000
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80 -5.7664 2.00000
81 -5.7344 2.00000
82 -5.6915 2.00000
83 -5.6167 2.00000
84 -5.5309 2.00000
85 -5.5200 2.00000
86 -5.4486 2.00000
87 -5.4086 2.00000
88 -5.3722 2.00000
89 -5.3305 2.00000
90 -5.3077 2.00000
91 -5.2634 2.00000
92 -5.2499 2.00000
93 -5.2117 2.00000
94 -5.1489 2.00000
95 -5.1017 2.00000
96 -5.0628 2.00000
97 -5.0156 2.00000
98 -4.8764 2.00000
99 -4.8645 2.00000
100 -4.8445 2.00000
101 -4.8232 2.00000
102 -4.7784 2.00000
103 -4.7672 2.00000
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105 -4.6918 2.00000
106 -4.6532 2.00000
107 -4.5598 2.00000
108 -4.5423 2.00000
109 -4.5089 2.00000
110 -4.4279 2.00000
111 -4.4177 2.00000
112 -4.3888 2.00000
113 -4.3500 2.00000
114 -4.3223 2.00000
115 -4.2211 2.00000
116 -4.2027 2.00000
117 -4.1754 2.00000
118 -4.1479 2.00000
119 -4.0839 2.00000
120 -4.0570 2.00000
121 -3.9484 2.00000
122 -3.9285 2.00000
123 -3.8432 2.00000
124 -3.8151 2.00000
125 -3.7730 2.00000
126 -3.7186 2.00000
127 -3.7012 2.00000
128 -3.6816 2.00000
129 -3.5584 2.00000
130 -3.5146 2.00000
131 -3.4530 2.00000
132 -3.3430 2.00000
133 -3.2984 2.00000
134 -3.2423 2.00000
135 -3.2089 2.00000
136 -3.1685 2.00000
137 -3.1276 2.00000
138 -3.1136 2.00000
139 -2.9694 2.00000
140 -2.9515 2.00000
141 -2.9406 2.00000
142 -2.8958 2.00000
143 -2.7735 2.00000
144 -2.7419 2.00000
145 -2.5684 2.00000
146 -2.4933 2.00000
147 -2.2764 2.00000
148 -2.2059 2.00000
149 -2.2017 2.00000
150 -2.0881 2.00000
151 -2.0863 2.00000
152 -2.0407 2.00000
153 -2.0269 2.00000
154 -1.9140 2.00000
155 -1.9132 2.00000
156 -1.9096 2.00000
157 -1.8005 2.00000
158 -1.7963 2.00000
159 -1.7471 2.00000
160 -1.7167 2.00000
161 -1.6473 2.00000
162 -1.5761 2.00000
163 -1.5435 2.00000
164 -0.6993 0.57501
165 0.5012 -0.00000
166 0.5108 -0.00000
167 0.9738 -0.00000
168 0.9759 -0.00000
169 1.6711 -0.00000
170 1.6972 -0.00000
171 1.7402 -0.00000
172 1.7431 -0.00000
173 1.7611 -0.00000
174 1.7796 -0.00000
175 1.9159 -0.00000
176 1.9262 -0.00000
177 2.1165 -0.00000
178 2.1287 -0.00000
179 2.3209 -0.00000
180 2.3277 -0.00000
181 2.3851 -0.00000
182 2.3988 -0.00000
183 2.4933 -0.00000
184 2.5024 -0.00000
185 2.5095 -0.00000
186 2.5230 -0.00000
187 2.5411 -0.00000
188 2.5510 -0.00000
189 2.7288 -0.00000
190 2.7342 -0.00000
191 2.7654 -0.00000
192 2.7777 -0.00000
193 2.9321 -0.00000
194 2.9637 -0.00000
195 3.4594 -0.00000
196 3.4689 -0.00000
197 3.5456 -0.00000
198 3.5549 -0.00000
199 3.6217 -0.00000
200 3.6263 -0.00000
201 3.6460 -0.00000
202 3.6508 -0.00000
203 3.7467 -0.00000
204 3.7603 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1119 2.00000
2 -24.9073 2.00000
3 -24.4107 2.00000
4 -24.3462 2.00000
5 -22.9700 2.00000
6 -21.5728 2.00000
7 -21.5641 2.00000
8 -21.4458 2.00000
9 -21.0590 2.00000
10 -21.0585 2.00000
11 -21.0565 2.00000
12 -21.0530 2.00000
13 -20.8690 2.00000
14 -20.8459 2.00000
15 -20.7085 2.00000
16 -20.6984 2.00000
17 -20.6034 2.00000
18 -20.5984 2.00000
19 -20.5874 2.00000
20 -20.5796 2.00000
21 -20.4772 2.00000
22 -20.2945 2.00000
23 -16.0308 2.00000
24 -11.9779 2.00000
25 -11.9500 2.00000
26 -11.3400 2.00000
27 -11.3037 2.00000
28 -10.7012 2.00000
29 -10.6480 2.00000
30 -10.3280 2.00000
31 -10.2412 2.00000
32 -10.2042 2.00000
33 -10.2005 2.00000
34 -10.1324 2.00000
35 -10.0667 2.00000
36 -10.0311 2.00000
37 -10.0157 2.00000
38 -9.9924 2.00000
39 -9.9567 2.00000
40 -9.9344 2.00000
41 -9.9115 2.00000
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44 -9.5211 2.00000
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50 -8.7193 2.00000
51 -8.6607 2.00000
52 -8.6451 2.00000
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54 -8.2137 2.00000
55 -8.1483 2.00000
56 -8.1403 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 28394.47957-33866.95948 27921.94970 139.32301 -136.38923 -97.15929
Hartree 32833.61171-27583.83642 31908.62212 119.23503 -137.38022 -67.83639
E(xc) -1327.72480 -1329.16446 -1327.19329 0.14977 -0.03613 -0.15066
Local -65481.32696 57175.03849-64055.69421 -274.06074 281.23848 147.56183
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augment -24.78898 -18.37869 -26.58839 1.73862 -1.59860 4.13829
Kinetic 4561.83804 4552.25879 4503.41637 16.94644 -9.98421 10.95541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5220693 -18.0979777 -20.2286193 0.0758333 -1.3470670 -1.0921030
in kB -3.4447188 -13.7862647 -15.4092962 0.0577665 -1.0261380 -0.8319173
external PRESSURE = -10.8800932 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.655E+01 -.104E-03 0.225E-02 -.359E-03
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0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.238E+02 0.209E+02 0.646E+01 -.113E-03 0.185E-02 -.284E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.206E+02 -.601E+01 -.108E-03 0.226E-02 0.573E-03
0.427E+02 -.311E+03 0.436E+02 -.686E+02 0.310E+03 -.204E+02 0.260E+02 0.713E+00 -.232E+02 0.224E-03 -.558E-02 -.842E-03
-.465E+02 -.444E+03 -.250E+02 0.686E+02 0.466E+03 0.311E+02 -.221E+02 -.215E+02 -.605E+01 0.268E-04 -.545E-02 0.444E-03
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.209E+02 0.627E+01 -.116E-03 0.262E-02 0.572E-04
0.261E+02 0.622E+03 -.499E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.210E+02 -.651E+01 -.119E-03 0.222E-02 -.348E-03
-.455E+02 -.451E+03 0.607E+01 0.679E+02 0.472E+03 -.124E+02 -.224E+02 -.209E+02 0.631E+01 -.886E-04 -.521E-02 -.510E-03
-.600E+01 -.202E+03 -.102E+02 0.505E+01 0.197E+03 -.717E+01 0.921E+00 0.498E+01 0.174E+02 0.214E-03 -.542E-02 0.121E-02
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.125E-03 0.189E-02 -.291E-03
0.260E+02 0.619E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.236E+02 0.207E+02 -.606E+01 -.129E-03 0.222E-02 0.572E-03
0.397E+02 -.846E+02 0.311E+02 -.448E+02 0.855E+02 -.356E+02 0.508E+01 -.843E+00 0.449E+01 0.256E-04 -.820E-03 0.579E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.109E+03 0.356E+02 -.528E+01 0.817E+00 -.467E+01 -.322E-04 0.419E-03 0.303E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.861E+00 0.471E+01 -.350E-04 0.346E-03 -.424E-04
0.423E+02 -.861E+02 -.289E+02 -.474E+02 0.873E+02 0.334E+02 0.517E+01 -.112E+01 -.443E+01 -.171E-03 -.792E-03 0.127E-03
0.506E+02 -.114E+03 -.699E+01 -.563E+02 0.119E+03 0.541E+01 0.599E+01 -.497E+01 0.165E+01 -.272E-03 -.682E-03 0.374E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.854E+00 -.470E+01 -.341E-04 0.328E-03 -.852E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.854E+00 0.466E+01 -.513E-04 0.402E-03 0.116E-03
-.306E+02 -.119E+03 0.264E+02 0.356E+02 0.125E+03 -.269E+02 -.514E+01 -.598E+01 0.521E+00 0.424E-04 -.951E-03 -.706E-04
0.378E+02 -.821E+02 0.289E+02 -.430E+02 0.830E+02 -.333E+02 0.515E+01 -.894E+00 0.438E+01 0.470E-04 -.816E-03 0.716E-04
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.844E+00 -.468E+01 -.616E-04 0.418E-03 0.799E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.851E+00 0.471E+01 -.567E-04 0.345E-03 -.255E-04
0.351E+02 -.851E+02 -.332E+02 -.402E+02 0.861E+02 0.376E+02 0.508E+01 -.982E+00 -.443E+01 -.119E-03 -.801E-03 0.657E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.848E+00 -.471E+01 -.569E-04 0.326E-03 -.104E-03
-.412E+02 0.109E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.466E+01 -.809E-04 0.400E-03 0.139E-03
0.216E+02 -.131E+03 -.253E+02 -.220E+02 0.136E+03 0.256E+02 0.500E+00 -.550E+01 -.446E+00 -.536E-03 -.185E-02 0.786E-03
0.282E+02 -.477E+03 -.394E+02 -.293E+02 0.477E+03 0.405E+02 0.106E+01 -.159E+00 -.918E+00 -.833E-03 -.718E-02 0.155E-02
-.210E+03 -.756E+03 -.561E+02 0.251E+03 0.770E+03 0.481E+02 -.411E+02 -.143E+02 0.792E+01 0.994E-03 -.612E-02 0.161E-02
-.238E+02 -.754E+03 0.340E+03 0.312E+02 0.773E+03 -.384E+03 -.724E+01 -.194E+02 0.434E+02 -.167E-02 -.734E-02 -.189E-02
0.424E+02 -.786E+03 -.329E+03 -.508E+02 0.803E+03 0.372E+03 0.847E+01 -.164E+02 -.434E+02 0.462E-03 -.532E-02 0.963E-03
0.198E+03 -.742E+03 0.482E+02 -.238E+03 0.753E+03 -.423E+02 0.391E+02 -.118E+02 -.592E+01 -.605E-03 -.632E-02 -.185E-03
0.115E+03 -.838E+03 -.168E+03 -.119E+03 0.852E+03 0.174E+03 0.395E+01 -.132E+02 -.589E+01 -.643E-02 0.297E-02 0.102E-01
-.180E+03 -.729E+03 0.260E+03 0.187E+03 0.729E+03 -.269E+03 -.632E+01 0.977E+00 0.878E+01 0.482E-02 -.362E-02 -.656E-02
-----------------------------------------------------------------------------------------------
-.676E+02 0.117E+02 0.110E+02 -.853E-13 -.136E-11 0.000E+00 0.676E+02 -.117E+02 -.111E+02 -.633E-02 -.704E-01 0.754E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50178 7.77909 0.68338 -0.003035 0.021205 -0.001894
6.50563 9.75694 4.82131 -0.017148 -0.008595 0.000296
0.75429 7.77675 2.09231 -0.001901 0.006898 0.007639
0.75639 9.70785 3.44658 -0.015548 -0.001819 -0.001247
6.55955 13.70183 4.73300 -0.019879 -0.065744 -0.031483
0.79205 13.61384 3.33323 0.018827 0.003030 0.015653
6.51843 11.62391 0.69911 -0.012324 -0.025779 0.005903
6.47669 5.80845 4.79153 -0.000695 0.002160 0.002321
0.76323 11.61312 2.09341 0.005328 -0.024302 0.003105
0.72844 5.78919 3.40305 0.001159 0.006436 -0.000879
2.55116 16.64097 5.73044 -0.152738 0.086733 -0.011555
6.50510 7.79288 6.11910 0.003884 0.009156 -0.004577
6.50869 9.72155 10.17687 0.001378 -0.013301 0.007444
0.75900 7.80865 7.51925 -0.004072 -0.004988 -0.001623
0.76217 9.79180 8.80235 0.002292 -0.034776 0.007761
6.51942 13.62094 10.28155 0.024884 -0.011094 0.035206
0.78259 13.72002 8.93335 -0.018146 -0.175823 0.084218
6.51478 11.75138 6.10073 -0.008604 -0.002571 -0.015748
6.47621 5.78710 10.21518 0.003204 0.013247 0.003062
0.75995 11.78807 7.51475 -0.012700 -0.005801 0.023676
0.72990 5.81051 8.83058 0.001626 0.007947 -0.003667
2.66919 7.77662 0.68324 0.003918 0.004538 -0.001413
2.67213 9.76340 4.82012 0.017052 -0.040123 -0.032929
4.58485 7.77794 2.09199 0.002018 0.028558 0.012439
4.58980 9.71253 3.44519 0.018313 0.001031 -0.006463
2.71347 13.67197 4.70185 0.016981 0.102861 0.097690
4.64810 13.63370 3.34458 -0.031408 0.021518 0.019536
2.68466 11.60285 0.72486 0.016469 -0.007173 0.002839
2.64464 5.80631 4.79029 0.003407 0.005279 -0.005057
4.61048 11.62508 2.09655 -0.002094 -0.006073 0.033835
4.56050 5.79087 3.40361 0.002936 0.011889 -0.005286
2.67197 7.79547 6.11398 -0.004684 -0.011284 0.008683
2.67644 9.71762 10.18075 0.000528 -0.009388 0.005268
4.58681 7.79867 7.51573 0.005902 -0.005135 -0.004927
4.59108 9.77188 8.80338 0.005941 -0.012533 0.009710
2.68174 13.58838 10.31715 -0.005080 0.010502 0.009344
4.58141 13.65618 8.93814 0.020720 0.138566 -0.087469
2.67307 11.75006 6.10396 0.010177 0.000673 -0.002381
2.64496 5.78607 10.21602 -0.001579 0.004098 0.004571
4.59251 11.75492 7.50392 0.025177 -0.011946 0.014376
4.56021 5.80675 8.82965 -0.000038 -0.001980 0.001995
4.57037 16.68613 8.05258 0.070481 -0.015320 0.156046
2.70918 15.01313 5.66817 0.112793 -0.090160 -0.144472
0.85149 14.93695 2.29598 -0.006780 -0.011537 0.008696
2.56106 4.50684 5.86388 -0.002255 0.004665 0.006928
0.64275 4.47966 2.34134 0.003628 0.002266 -0.001079
2.78072 14.91126 0.51181 0.010614 -0.007320 0.013106
0.97770 15.16411 8.16766 -0.409153 0.388948 -0.145726
2.55968 4.48033 0.44459 0.000597 -0.005830 0.002835
0.64553 4.52195 7.74392 -0.000407 0.002802 -0.003047
6.54136 15.02997 5.71182 0.093685 0.189083 0.012113
4.70766 14.94678 2.29622 0.005520 -0.026204 0.024883
6.39110 4.51034 5.86656 0.001828 -0.004113 0.003024
4.47661 4.48257 2.34059 0.001273 -0.001409 0.000493
6.60299 14.93988 0.48637 0.008850 -0.000028 -0.021933
4.55455 15.04910 8.05930 -0.032985 -0.043763 0.016010
6.39158 4.48115 0.44372 0.002683 0.003001 -0.000721
4.47640 4.51585 7.74624 -0.000683 -0.005466 -0.003573
0.08741 15.02595 1.64001 -0.012278 0.021219 -0.003346
7.15132 4.42659 6.51876 0.003705 -0.001256 0.001903
1.40083 4.39051 1.68889 0.002336 0.000729 0.002100
2.01106 15.03869 1.15194 -0.004579 -0.004219 0.002807
0.21306 15.75578 7.97416 0.272849 -0.209403 0.072787
7.14967 4.39292 1.09650 -0.000051 -0.000117 -0.001403
1.40656 4.43269 7.09315 0.002614 0.003359 0.002749
7.20022 15.75824 5.62195 -0.134036 -0.125842 0.004986
3.93184 15.04245 1.65429 0.001864 0.009969 0.003380
3.32069 4.41955 6.51606 0.003714 0.006296 0.000053
5.23450 4.39475 1.68764 0.000327 -0.001781 0.001561
5.83609 15.04924 1.13671 -0.004073 0.007751 0.003856
3.31768 4.39289 1.09740 0.002178 -0.000558 -0.001093
5.23692 4.42997 7.09443 0.004253 -0.000134 0.000276
3.35751 18.39158 7.05775 0.136683 -0.404299 -0.202536
3.45110 17.32043 6.97291 -0.136456 -0.160192 0.128984
6.11134 17.09490 7.79015 -0.117964 -0.055896 -0.009320
2.78841 17.22528 4.26246 0.174986 -0.089042 0.078861
4.29552 17.21141 9.54195 0.027379 -0.038129 -0.097330
0.96109 16.91473 5.92205 -0.073144 0.016023 0.004048
3.47825 19.88202 6.94099 0.235640 0.215673 -0.346226
4.45483 19.40781 5.55784 -0.146079 0.424138 0.231351
-----------------------------------------------------------------------------------
total drift: 0.013126 0.010064 -0.013355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2098960739 eV
energy without entropy= -444.1779165677 energy(sigma->0) = -444.19923624
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.167 1.797
6 0.710 0.927 0.152 1.789
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.060 1.726
10 0.706 0.916 0.148 1.771
11 0.628 0.950 0.477 2.056
12 0.725 0.926 0.057 1.708
13 0.723 0.929 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.705
16 0.710 0.927 0.152 1.789
17 0.706 0.927 0.168 1.801
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.771
20 0.727 0.916 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.929 0.062 1.714
26 0.704 0.915 0.165 1.785
27 0.710 0.921 0.151 1.783
28 0.726 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.932 0.153 1.795
37 0.704 0.920 0.169 1.792
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.915 0.148 1.770
42 0.628 0.951 0.480 2.058
43 1.237 2.970 0.005 4.212
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.246 2.938 0.010 4.194
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.974 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.005 0.000 0.151
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 0.136 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 0.134 0.004 0.000 0.138
74 0.962 2.257 0.007 3.226
75 1.472 3.751 0.005 5.229
76 1.475 3.749 0.006 5.229
77 1.474 3.750 0.006 5.229
78 1.471 3.758 0.005 5.233
79 1.499 3.572 0.003 5.074
80 1.503 3.547 0.002 5.052
--------------------------------------------------
tot 61.82 110.36 5.00 177.17
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 799.001
User time (sec): 797.177
System time (sec): 1.824
Elapsed time (sec): 799.113
Maximum memory used (kb): 1591472.
Average memory used (kb): N/A
Minor page faults: 184972
Major page faults: 0
Voluntary context switches: 8735