iterations/neb0_image03_iter39_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 16:58:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 26 2.36 9 2.36 5 2.36
7 0.849 0.459 0.065- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.658 0.530- 76 1.60 78 1.63 43 1.65 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.100 0.542 0.823- 48 1.66 36 2.35 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.351 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.37 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.38 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.358 0.594 0.521- 11 1.65 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.753- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.034 0.623 0.732- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.522- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 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 0.445 0.726 0.647- 74 1.07
74 0.453 0.684 0.642- 73 1.07 11 1.67 42 1.67
75 0.799 0.675 0.721- 42 1.61
76 0.362 0.679 0.392- 11 1.60
77 0.559 0.680 0.879- 42 1.60
78 0.124 0.668 0.551- 11 1.63
79 0.447 0.784 0.648-
80 0.575 0.765 0.517-
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)
0.848352830 0.307125110 0.062994450
0.848782370 0.385135180 0.444660530
0.098320490 0.307013590 0.192901890
0.098539610 0.383150300 0.317851230
0.855703280 0.541334430 0.436617260
0.104039830 0.537580010 0.307783270
0.849182480 0.458512790 0.065194570
0.844986460 0.229329600 0.442165130
0.099671560 0.458405100 0.193034800
0.094848960 0.228579430 0.313928170
0.332183290 0.657949610 0.529574770
0.848796980 0.307687610 0.564571070
0.849070660 0.383614850 0.939058340
0.098743690 0.308133020 0.693788050
0.099495840 0.386313850 0.812513900
0.849132600 0.537400510 0.948761520
0.099961260 0.541644250 0.823437750
0.850132440 0.464048700 0.562117190
0.845019150 0.228527110 0.942695710
0.099087230 0.465287790 0.693236390
0.095074890 0.229389020 0.814883590
0.348395060 0.307107690 0.063038160
0.348963270 0.385120960 0.444332670
0.598397790 0.307115560 0.192849690
0.599169640 0.383170810 0.317886480
0.354664700 0.540080470 0.433934060
0.605637640 0.538553450 0.308971960
0.350553300 0.458362680 0.066397850
0.344975660 0.229098870 0.442001990
0.600583600 0.458943960 0.194685430
0.595012460 0.228710930 0.313926540
0.348506770 0.307540050 0.564396960
0.349556870 0.383716510 0.939550060
0.598592180 0.307912340 0.693489700
0.599187970 0.385907520 0.812204920
0.348332000 0.536788030 0.950816680
0.596821850 0.539833860 0.823462430
0.349434580 0.464073840 0.562600290
0.345007920 0.228498970 0.942791550
0.599936310 0.464389170 0.692443180
0.594986510 0.229266090 0.814837760
0.597307170 0.659411270 0.742662190
0.357755850 0.593538430 0.520603070
0.111626800 0.589605320 0.211536610
0.333963430 0.177831590 0.541159380
0.083678810 0.176902390 0.215936370
0.362485770 0.588694680 0.046646770
0.129328210 0.599205540 0.753477460
0.333791160 0.176948840 0.041109290
0.083986090 0.178584340 0.714469530
0.853334090 0.594085490 0.526167840
0.614214370 0.589926510 0.211215070
0.833818610 0.178120020 0.541449250
0.583983470 0.177059690 0.215879400
0.861779640 0.589455830 0.044665160
0.594770940 0.594666740 0.742912370
0.833935770 0.176990590 0.041037160
0.583857280 0.178362480 0.714689440
0.011992870 0.593460920 0.151160710
0.933100770 0.174770000 0.601569650
0.182729980 0.173357130 0.155853770
0.262480610 0.593603730 0.106042840
0.033568690 0.623092190 0.732211110
0.932914800 0.173461240 0.101204650
0.183451520 0.175033820 0.654560540
0.943302810 0.621607290 0.521506840
0.513410600 0.593880910 0.151760000
0.433153190 0.174444860 0.601319510
0.682955280 0.173510060 0.155729870
0.762229440 0.594015280 0.104968800
0.432838460 0.173447750 0.101213310
0.683243660 0.174934490 0.654669200
0.445429150 0.726018460 0.646849410
0.452866240 0.684023960 0.642047270
0.799201440 0.674882220 0.721122000
0.362297740 0.679124720 0.392474120
0.559008120 0.680350010 0.879283570
0.124110610 0.668343530 0.551414750
0.447043770 0.784056660 0.647812250
0.575253490 0.765271700 0.517472910
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)
0.84835283 0.30712511 0.06299445
0.84878237 0.38513518 0.44466053
0.09832049 0.30701359 0.19290189
0.09853961 0.38315030 0.31785123
0.85570328 0.54133443 0.43661726
0.10403983 0.53758001 0.30778327
0.84918248 0.45851279 0.06519457
0.84498646 0.22932960 0.44216513
0.09967156 0.45840510 0.19303480
0.09484896 0.22857943 0.31392817
0.33218329 0.65794961 0.52957477
0.84879698 0.30768761 0.56457107
0.84907066 0.38361485 0.93905834
0.09874369 0.30813302 0.69378805
0.09949584 0.38631385 0.81251390
0.84913260 0.53740051 0.94876152
0.09996126 0.54164425 0.82343775
0.85013244 0.46404870 0.56211719
0.84501915 0.22852711 0.94269571
0.09908723 0.46528779 0.69323639
0.09507489 0.22938902 0.81488359
0.34839506 0.30710769 0.06303816
0.34896327 0.38512096 0.44433267
0.59839779 0.30711556 0.19284969
0.59916964 0.38317081 0.31788648
0.35466470 0.54008047 0.43393406
0.60563764 0.53855345 0.30897196
0.35055330 0.45836268 0.06639785
0.34497566 0.22909887 0.44200199
0.60058360 0.45894396 0.19468543
0.59501246 0.22871093 0.31392654
0.34850677 0.30754005 0.56439696
0.34955687 0.38371651 0.93955006
0.59859218 0.30791234 0.69348970
0.59918797 0.38590752 0.81220492
0.34833200 0.53678803 0.95081668
0.59682185 0.53983386 0.82346243
0.34943458 0.46407384 0.56260029
0.34500792 0.22849897 0.94279155
0.59993631 0.46438917 0.69244318
0.59498651 0.22926609 0.81483776
0.59730717 0.65941127 0.74266219
0.35775585 0.59353843 0.52060307
0.11162680 0.58960532 0.21153661
0.33396343 0.17783159 0.54115938
0.08367881 0.17690239 0.21593637
0.36248577 0.58869468 0.04664677
0.12932821 0.59920554 0.75347746
0.33379116 0.17694884 0.04110929
0.08398609 0.17858434 0.71446953
0.85333409 0.59408549 0.52616784
0.61421437 0.58992651 0.21121507
0.83381861 0.17812002 0.54144925
0.58398347 0.17705969 0.21587940
0.86177964 0.58945583 0.04466516
0.59477094 0.59466674 0.74291237
0.83393577 0.17699059 0.04103716
0.58385728 0.17836248 0.71468944
0.01199287 0.59346092 0.15116071
0.93310077 0.17477000 0.60156965
0.18272998 0.17335713 0.15585377
0.26248061 0.59360373 0.10604284
0.03356869 0.62309219 0.73221111
0.93291480 0.17346124 0.10120465
0.18345152 0.17503382 0.65456054
0.94330281 0.62160729 0.52150684
0.51341060 0.59388091 0.15176000
0.43315319 0.17444486 0.60131951
0.68295528 0.17351006 0.15572987
0.76222944 0.59401528 0.10496880
0.43283846 0.17344775 0.10121331
0.68324366 0.17493449 0.65466920
0.44542915 0.72601846 0.64684941
0.45286624 0.68402396 0.64204727
0.79920144 0.67488222 0.72112200
0.36229774 0.67912472 0.39247412
0.55900812 0.68035001 0.87928357
0.12411061 0.66834353 0.55141475
0.44704377 0.78405666 0.64781225
0.57525349 0.76527170 0.51747291
position of ions in cartesian coordinates (Angst):
6.50101257 7.77831196 0.68268723
6.50430418 9.75401060 4.81890178
0.75343975 7.77548758 2.09052794
0.75511889 9.70374113 3.44463642
6.55733980 13.70994404 4.73173477
0.79726762 13.61485885 3.33552732
6.50737026 11.61238662 0.70653051
6.47521574 5.80804732 4.79185848
0.76379313 11.60965924 2.09196832
0.72683707 5.78904836 3.40212120
2.54555377 16.66336341 5.73913947
6.50441614 7.79255795 6.11840347
6.50651337 9.71550641 10.17681939
0.75668277 7.80383849 7.51876148
0.76244657 9.78386183 8.80542439
6.50698803 13.61031280 10.28197527
0.76601313 13.71779060 8.92380899
6.51464990 11.75259019 6.09181014
6.47546625 5.78772329 10.21623851
0.75931535 11.78397163 7.51278300
0.72856839 5.80955220 8.83110533
2.66978618 7.77787078 0.68316093
2.67414043 9.75365046 4.81534867
4.58558210 7.77807010 2.08996223
4.59149687 9.70426057 3.44501843
2.71783106 13.67818600 4.70265623
4.64106180 13.63951239 3.34840946
2.68632499 11.60858491 0.71957076
2.64358298 5.80220380 4.79009049
4.60233219 11.62330652 2.10985662
4.55963998 5.79237876 3.40210353
2.67064223 7.78882081 6.11651660
2.67868925 9.71808108 10.18214828
4.58707173 7.79824951 7.51552819
4.59163733 9.77357103 8.80207589
2.66930295 13.59480101 10.30424757
4.57350552 13.67194031 8.92407645
2.67775213 11.75322689 6.09704562
2.64383019 5.78701061 10.21727715
4.59737194 11.76121300 7.50418678
4.55944112 5.80643885 8.83060866
4.57722457 16.70038171 8.04842325
2.74151885 15.03207299 5.64191083
0.85540733 14.93246226 2.29247724
2.55919516 4.50379841 5.86468490
0.64123909 4.48026531 2.34015859
2.77776470 14.90939920 0.50552317
0.99105501 15.17559935 8.16563114
2.55787504 4.48144171 0.44551206
0.64359381 4.52286271 7.74289206
6.53918447 15.04592794 5.70221769
4.70678614 14.94059678 2.28899263
6.38963539 4.51110325 5.86782630
4.47512373 4.48424912 2.33954119
6.60390356 14.92867624 0.48404795
4.55778919 15.06064879 8.05113451
6.39053320 4.48249908 0.44473037
4.47415672 4.51724384 7.74527528
0.09190256 15.03010995 1.63816792
7.15044451 4.42625997 6.51936671
1.40027811 4.39047735 1.68902783
2.01141516 15.03372679 1.14921383
0.25724023 15.78055742 7.93516217
7.14901940 4.39311406 1.09678111
1.40580734 4.43294153 7.09364276
7.22862376 15.74295055 5.65170522
3.93431677 15.04074670 1.64466258
3.31929621 4.41802541 6.51665587
5.23355461 4.39435048 1.68768509
5.84104042 15.04414978 1.13757418
3.31688440 4.39277241 1.09687496
5.23576449 4.43042588 7.09482033
3.41336812 18.38728872 7.01007524
3.47035928 17.32372762 6.95803320
6.12436055 17.09220208 7.81498661
2.77632381 17.19964848 4.25334408
4.28373512 17.23068042 9.52902466
0.95107202 16.92660191 5.97582501
3.42574111 19.85717578 7.02050978
4.40822502 19.38142413 5.60798847
--------------------------------------------------------------------------------------------------------
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 2353
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) : 0.2098614E+04 (-0.1159954E+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 = 22470.11260485
-Hartree energ DENC = -36653.12871028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77372802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01244873
eigenvalues EBANDS = -528.24323189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.61419233 eV
energy without entropy = 2098.60174360 energy(sigma->0) = 2098.61004275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237592E+04 (-0.2147841E+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 = 22470.11260485
-Hartree energ DENC = -36653.12871028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77372802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00730752
eigenvalues EBANDS = -2765.83023425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.97795124 eV
energy without entropy = -138.98525877 energy(sigma->0) = -138.98038709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3249994E+03 (-0.3194992E+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 = 22470.11260485
-Hartree energ DENC = -36653.12871028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77372802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03215691
eigenvalues EBANDS = -3090.79013524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.97731667 eV
energy without entropy = -463.94515976 energy(sigma->0) = -463.96659770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1308341E+02 (-0.1303397E+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 = 22470.11260485
-Hartree energ DENC = -36653.12871028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77372802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03096528
eigenvalues EBANDS = -3103.87473531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.06072511 eV
energy without entropy = -477.02975983 energy(sigma->0) = -477.05040335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4658945E+00 (-0.4656729E+00)
number of electron 325.9999973 magnetization
augmentation part 12.3257065 magnetization
Broyden mixing:
rms(total) = 0.43227E+01 rms(broyden)= 0.43196E+01
rms(prec ) = 0.45244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -36653.12871028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77372802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03109948
eigenvalues EBANDS = -3104.34049559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.52661958 eV
energy without entropy = -477.49552010 energy(sigma->0) = -477.51625309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2483694E+02 (-0.1472085E+02)
number of electron 325.9999884 magnetization
augmentation part 7.9009637 magnetization
Broyden mixing:
rms(total) = 0.42077E+01 rms(broyden)= 0.42056E+01
rms(prec ) = 0.46161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5233
0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37044.04283524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86959656
PAW double counting = 19946.39034026 -19277.88436428
entropy T*S EENTRO = 0.01945125
eigenvalues EBANDS = -2709.03634753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.68967993 eV
energy without entropy = -452.70913118 energy(sigma->0) = -452.69616368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1272895E+01 (-0.1262048E+02)
number of electron 326.0000004 magnetization
augmentation part 9.6008823 magnetization
Broyden mixing:
rms(total) = 0.21889E+01 rms(broyden)= 0.21857E+01
rms(prec ) = 0.23244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7559
1.1566 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37078.00101982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46153534
PAW double counting = 23432.93859977 -22762.54944402
entropy T*S EENTRO = -0.02320539
eigenvalues EBANDS = -2676.78351964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.96257470 eV
energy without entropy = -453.93936931 energy(sigma->0) = -453.95483957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6459039E+01 (-0.9730757E+00)
number of electron 326.0000000 magnetization
augmentation part 9.6423829 magnetization
Broyden mixing:
rms(total) = 0.13641E+01 rms(broyden)= 0.13640E+01
rms(prec ) = 0.14977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
0.3955 0.9529 1.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37126.69617329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26540495
PAW double counting = 28976.89626736 -28307.44756547
entropy T*S EENTRO = -0.01418710
eigenvalues EBANDS = -2625.50176101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.50353550 eV
energy without entropy = -447.48934840 energy(sigma->0) = -447.49880647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.6395015E+00 (-0.1528992E+01)
number of electron 325.9999934 magnetization
augmentation part 8.8333259 magnetization
Broyden mixing:
rms(total) = 0.11944E+01 rms(broyden)= 0.11839E+01
rms(prec ) = 0.12497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
1.9741 0.9665 0.3860 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37154.07984216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58051293
PAW double counting = 34816.64868258 -34148.33549928
entropy T*S EENTRO = 0.02108604
eigenvalues EBANDS = -2602.69345316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.86403399 eV
energy without entropy = -446.88512003 energy(sigma->0) = -446.87106267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8085576E+00 (-0.4010925E+00)
number of electron 325.9999934 magnetization
augmentation part 8.8178671 magnetization
Broyden mixing:
rms(total) = 0.10749E+01 rms(broyden)= 0.10742E+01
rms(prec ) = 0.11277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8404
1.9161 0.9668 0.3946 0.4621 0.4621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37155.33862436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58088316
PAW double counting = 34888.93532448 -34220.38212150
entropy T*S EENTRO = 0.03240197
eigenvalues EBANDS = -2600.87781915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05547634 eV
energy without entropy = -446.08787831 energy(sigma->0) = -446.06627700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5602121E+00 (-0.3517791E-01)
number of electron 325.9999934 magnetization
augmentation part 8.8506400 magnetization
Broyden mixing:
rms(total) = 0.95757E+00 rms(broyden)= 0.95725E+00
rms(prec ) = 0.10136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
1.6458 1.1114 1.1114 0.9274 0.3957 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37153.67706287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37596798
PAW double counting = 34535.73201044 -33866.87999444
entropy T*S EENTRO = 0.01410653
eigenvalues EBANDS = -2602.05477095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49526426 eV
energy without entropy = -445.50937078 energy(sigma->0) = -445.49996643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1120851E+01 (-0.2490984E+00)
number of electron 325.9999993 magnetization
augmentation part 9.6061829 magnetization
Broyden mixing:
rms(total) = 0.98157E+00 rms(broyden)= 0.96969E+00
rms(prec ) = 0.10828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
2.2313 1.0145 1.0145 0.8204 0.8204 0.3753 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37154.54763970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51418992
PAW double counting = 33398.74414981 -32729.10466796
entropy T*S EENTRO = -0.01189656
eigenvalues EBANDS = -2599.96302820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37441363 eV
energy without entropy = -444.36251707 energy(sigma->0) = -444.37044811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1988224E+00 (-0.1157450E+01)
number of electron 325.9999936 magnetization
augmentation part 8.9331731 magnetization
Broyden mixing:
rms(total) = 0.58699E+00 rms(broyden)= 0.57338E+00
rms(prec ) = 0.62823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
2.3289 1.0777 1.0777 0.6287 0.6287 0.6900 0.3800 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37156.47285495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07268039
PAW double counting = 34625.42906701 -33956.00219742
entropy T*S EENTRO = 0.00337958
eigenvalues EBANDS = -2599.59778971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57323605 eV
energy without entropy = -444.57661563 energy(sigma->0) = -444.57436258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4294491E+00 (-0.2625593E-01)
number of electron 325.9999944 magnetization
augmentation part 9.0241428 magnetization
Broyden mixing:
rms(total) = 0.26913E+00 rms(broyden)= 0.26905E+00
rms(prec ) = 0.29910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
2.3530 1.2874 1.2874 1.0101 0.5823 0.5823 0.7258 0.3725 0.3725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37159.79318091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99209509
PAW double counting = 34494.89016344 -33825.34691127
entropy T*S EENTRO = -0.02750578
eigenvalues EBANDS = -2595.85292657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14378693 eV
energy without entropy = -444.11628115 energy(sigma->0) = -444.13461834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1639708E-01 (-0.4800467E-01)
number of electron 325.9999964 magnetization
augmentation part 9.2833092 magnetization
Broyden mixing:
rms(total) = 0.31060E+00 rms(broyden)= 0.30581E+00
rms(prec ) = 0.33258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
2.3543 1.6456 1.6456 0.9021 0.9021 0.8899 0.5390 0.5390 0.3748 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37163.05186568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91450418
PAW double counting = 34536.02432445 -33866.40320258
entropy T*S EENTRO = -0.06683459
eigenvalues EBANDS = -2592.53879469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12738985 eV
energy without entropy = -444.06055526 energy(sigma->0) = -444.10511165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5185336E-02 (-0.4838155E-02)
number of electron 325.9999950 magnetization
augmentation part 9.1214866 magnetization
Broyden mixing:
rms(total) = 0.11005E+00 rms(broyden)= 0.10662E+00
rms(prec ) = 0.11680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
2.4877 1.8351 1.8351 0.9566 0.9566 0.8759 0.8759 0.5273 0.5273 0.3749
0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37167.65886049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14608895
PAW double counting = 34755.46825063 -34085.92477407
entropy T*S EENTRO = -0.02183564
eigenvalues EBANDS = -2588.13592363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13257519 eV
energy without entropy = -444.11073954 energy(sigma->0) = -444.12529664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2507758E-01 (-0.1201698E-02)
number of electron 325.9999964 magnetization
augmentation part 9.2748012 magnetization
Broyden mixing:
rms(total) = 0.26665E+00 rms(broyden)= 0.26460E+00
rms(prec ) = 0.29415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.4021 2.1645 1.4679 1.4679 1.0032 1.0032 0.5522 0.5522 0.6729 0.6729
0.3755 0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37171.60648719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23125061
PAW double counting = 34801.02216576 -34131.45956422
entropy T*S EENTRO = -0.06731246
eigenvalues EBANDS = -2584.27218433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15765276 eV
energy without entropy = -444.09034030 energy(sigma->0) = -444.13521527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3707671E-01 (-0.5411166E-03)
number of electron 325.9999955 magnetization
augmentation part 9.1715430 magnetization
Broyden mixing:
rms(total) = 0.41627E-01 rms(broyden)= 0.37117E-01
rms(prec ) = 0.40736E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.2814 2.2814 1.6469 1.6469 1.0590 1.0590 1.0925 0.5511 0.5511 0.6536
0.6536 0.3755 0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37171.44016666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27946751
PAW double counting = 34800.53042274 -34130.96543895
entropy T*S EENTRO = -0.04221101
eigenvalues EBANDS = -2584.47712874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12057605 eV
energy without entropy = -444.07836505 energy(sigma->0) = -444.10650572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2191731E-01 (-0.7983227E-03)
number of electron 325.9999951 magnetization
augmentation part 9.1169970 magnetization
Broyden mixing:
rms(total) = 0.94464E-01 rms(broyden)= 0.93086E-01
rms(prec ) = 0.10271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.8137 2.4783 1.4680 1.4680 1.0483 1.0483 1.0709 0.7842 0.5547 0.5547
0.6427 0.6427 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37172.39111421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33393249
PAW double counting = 34837.32147243 -34167.77851824
entropy T*S EENTRO = -0.02237265
eigenvalues EBANDS = -2583.60037225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14249336 eV
energy without entropy = -444.12012071 energy(sigma->0) = -444.13503581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3779144E-02 (-0.1787421E-03)
number of electron 325.9999953 magnetization
augmentation part 9.1467285 magnetization
Broyden mixing:
rms(total) = 0.20774E-01 rms(broyden)= 0.20291E-01
rms(prec ) = 0.22214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.5506 2.5506 1.5415 1.5415 1.2839 1.2839 0.9211 0.9211 0.8606 0.5537
0.5537 0.6434 0.6434 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37173.44723122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34617944
PAW double counting = 34836.62835262 -34167.08266405
entropy T*S EENTRO = -0.03448419
eigenvalues EBANDS = -2582.54334587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13871422 eV
energy without entropy = -444.10423002 energy(sigma->0) = -444.12721948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3245761E-02 (-0.1391090E-03)
number of electron 325.9999955 magnetization
augmentation part 9.1689831 magnetization
Broyden mixing:
rms(total) = 0.30772E-01 rms(broyden)= 0.30225E-01
rms(prec ) = 0.33774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.9030 2.4390 1.4789 1.4789 1.2814 1.2814 0.9071 0.9071 0.8946 0.8946
0.5536 0.5536 0.6438 0.6438 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37173.63335767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32864450
PAW double counting = 34820.60820068 -34151.05712941
entropy T*S EENTRO = -0.04227315
eigenvalues EBANDS = -2582.34052398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14195998 eV
energy without entropy = -444.09968683 energy(sigma->0) = -444.12786893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1024872E-02 (-0.3632132E-04)
number of electron 325.9999954 magnetization
augmentation part 9.1549236 magnetization
Broyden mixing:
rms(total) = 0.44462E-02 rms(broyden)= 0.38027E-02
rms(prec ) = 0.45700E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
3.1692 2.7435 1.7151 1.5478 1.5478 1.1362 1.1362 1.0061 0.9412 0.9412
0.5536 0.5536 0.7553 0.6533 0.6533 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37174.05089970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34213320
PAW double counting = 34827.12065938 -34157.57541496
entropy T*S EENTRO = -0.03683454
eigenvalues EBANDS = -2581.93710728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14298485 eV
energy without entropy = -444.10615031 energy(sigma->0) = -444.13070667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1761074E-02 (-0.3343093E-04)
number of electron 325.9999955 magnetization
augmentation part 9.1639418 magnetization
Broyden mixing:
rms(total) = 0.17246E-01 rms(broyden)= 0.17171E-01
rms(prec ) = 0.19130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
3.6304 2.6182 2.4499 1.4766 1.4766 1.1342 1.1342 0.9566 0.9566 0.5537
0.5537 0.3754 0.3754 0.7944 0.7944 0.7730 0.6442 0.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37174.62091778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34111956
PAW double counting = 34819.27343670 -34149.72944779
entropy T*S EENTRO = -0.04000217
eigenvalues EBANDS = -2581.36341350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14474592 eV
energy without entropy = -444.10474375 energy(sigma->0) = -444.13141187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3153701E-03 (-0.1179519E-04)
number of electron 325.9999954 magnetization
augmentation part 9.1545123 magnetization
Broyden mixing:
rms(total) = 0.54387E-02 rms(broyden)= 0.50718E-02
rms(prec ) = 0.55732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
4.2632 2.5811 2.4842 1.5398 1.5398 1.0190 1.0190 1.0398 1.0398 1.0675
0.9059 0.9059 0.5537 0.5537 0.7425 0.6508 0.6508 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37174.96455637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35166306
PAW double counting = 34823.96550668 -34154.42541339
entropy T*S EENTRO = -0.03645948
eigenvalues EBANDS = -2581.03028086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14506129 eV
energy without entropy = -444.10860182 energy(sigma->0) = -444.13290813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5235495E-03 (-0.5903227E-05)
number of electron 325.9999954 magnetization
augmentation part 9.1542946 magnetization
Broyden mixing:
rms(total) = 0.45929E-02 rms(broyden)= 0.45782E-02
rms(prec ) = 0.50083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
4.7185 2.7869 2.5216 1.6199 1.6199 1.0932 1.0932 1.1361 1.1361 1.0665
1.0665 0.5538 0.5538 0.3754 0.3754 0.8001 0.8001 0.7197 0.6541 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37175.17041249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35289861
PAW double counting = 34825.61864302 -34156.07765104
entropy T*S EENTRO = -0.03654484
eigenvalues EBANDS = -2580.82699715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14558484 eV
energy without entropy = -444.10904000 energy(sigma->0) = -444.13340323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1857491E-03 (-0.3975922E-05)
number of electron 325.9999954 magnetization
augmentation part 9.1529381 magnetization
Broyden mixing:
rms(total) = 0.72698E-02 rms(broyden)= 0.72594E-02
rms(prec ) = 0.80051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
5.4617 2.5958 2.5958 2.0677 1.4072 1.4072 1.0774 1.0774 1.0923 1.0923
0.5537 0.5537 0.3754 0.3754 0.9881 0.9881 0.9512 0.9512 0.6504 0.6504
0.7061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37175.24535434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35158170
PAW double counting = 34825.85799853 -34156.31558460
entropy T*S EENTRO = -0.03606562
eigenvalues EBANDS = -2580.75282532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14577059 eV
energy without entropy = -444.10970497 energy(sigma->0) = -444.13374872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.3984466E-04 (-0.1045178E-05)
number of electron 325.9999954 magnetization
augmentation part 9.1547817 magnetization
Broyden mixing:
rms(total) = 0.29773E-02 rms(broyden)= 0.29545E-02
rms(prec ) = 0.32406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
6.6354 2.7456 2.4447 2.4447 1.4792 1.4792 1.1124 1.1124 1.0499 1.0499
1.1206 1.1206 0.5537 0.5537 0.3754 0.3754 0.6502 0.6502 0.8642 0.8642
0.9340 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37175.30772139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35047970
PAW double counting = 34825.04289659 -34155.49956740
entropy T*S EENTRO = -0.03677246
eigenvalues EBANDS = -2580.68960453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14581044 eV
energy without entropy = -444.10903797 energy(sigma->0) = -444.13355295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.7689039E-04 (-0.1297527E-05)
number of electron 325.9999954 magnetization
augmentation part 9.1558102 magnetization
Broyden mixing:
rms(total) = 0.10049E-02 rms(broyden)= 0.97157E-03
rms(prec ) = 0.10729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
6.8508 2.7959 2.4600 2.4600 1.4836 1.4836 1.0654 1.0654 1.2164 1.0265
1.0265 0.5537 0.5537 0.3754 0.3754 0.9337 0.9337 0.6505 0.6505 0.8944
0.8944 0.8873 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37175.30849049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34776198
PAW double counting = 34823.15150994 -34153.60710179
entropy T*S EENTRO = -0.03706003
eigenvalues EBANDS = -2580.68698599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14588733 eV
energy without entropy = -444.10882730 energy(sigma->0) = -444.13353398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1635957E-04 (-0.1337733E-06)
number of electron 325.9999954 magnetization
augmentation part 9.1564508 magnetization
Broyden mixing:
rms(total) = 0.54109E-03 rms(broyden)= 0.50626E-03
rms(prec ) = 0.56776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
7.0072 2.7607 2.7607 2.3672 1.5045 1.5045 1.1673 1.1673 1.1635 1.1635
1.2557 1.0029 1.0029 0.5537 0.5537 0.3754 0.3754 0.6505 0.6505 0.8414
0.8414 0.9932 0.8906 0.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37175.31350833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34726378
PAW double counting = 34822.87697562 -34153.33234187
entropy T*S EENTRO = -0.03728230
eigenvalues EBANDS = -2580.68148965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14590369 eV
energy without entropy = -444.10862139 energy(sigma->0) = -444.13347625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2507800E-04 (-0.6037412E-06)
number of electron 325.9999954 magnetization
augmentation part 9.1570257 magnetization
Broyden mixing:
rms(total) = 0.16881E-02 rms(broyden)= 0.16812E-02
rms(prec ) = 0.18494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
7.1362 2.7345 2.7345 2.3327 1.5189 1.5189 1.4009 1.1059 1.1059 1.1041
1.1041 1.0498 1.0498 0.5537 0.5537 0.3754 0.3754 0.8663 0.8663 0.6504
0.6504 0.9249 0.8612 0.8384 0.7150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37175.32455605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34699741
PAW double counting = 34822.91962873 -34153.37464297
entropy T*S EENTRO = -0.03746554
eigenvalues EBANDS = -2580.67036940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14592876 eV
energy without entropy = -444.10846323 energy(sigma->0) = -444.13344025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6083883E-05 (-0.9112553E-07)
number of electron 325.9999954 magnetization
augmentation part 9.1570257 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22470.11260485
-Hartree energ DENC = -37175.33069726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34729984
PAW double counting = 34823.10892180 -34153.56419710
entropy T*S EENTRO = -0.03732711
eigenvalues EBANDS = -2580.66441407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14593485 eV
energy without entropy = -444.10860774 energy(sigma->0) = -444.13349248
--------------------------------------------------------------------------------------------------------
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 -89.7415 2 -89.7734 3 -89.7408 4 -89.7411 5 -89.8707
6 -89.8863 7 -89.6073 8 -90.0861 9 -89.6052 10 -90.0793
11 -90.3802 12 -89.7128 13 -89.7456 14 -89.7228 15 -89.8002
16 -89.8666 17 -89.8647 18 -89.7200 19 -90.0755 20 -89.7383
21 -90.0873 22 -89.7392 23 -89.7856 24 -89.7417 25 -89.7414
26 -89.9701 27 -89.8735 28 -89.5766 29 -90.0901 30 -89.6047
31 -90.0787 32 -89.7173 33 -89.7452 34 -89.7187 35 -89.7906
36 -89.8082 37 -89.9471 38 -89.7461 39 -90.0759 40 -89.7487
41 -90.0857 42 -90.2659 43 -76.4641 44 -76.6824 45 -76.8722
46 -76.8738 47 -76.6121 48 -76.3941 49 -76.8745 50 -76.8757
51 -76.3772 52 -76.6509 53 -76.8663 54 -76.8720 55 -76.6559
56 -76.4650 57 -76.8734 58 -76.8692 59 -39.8828 60 -40.1778
61 -40.2102 62 -39.8389 63 -40.2471 64 -40.2068 65 -40.1822
66 -40.1761 67 -39.8184 68 -40.1850 69 -40.2074 70 -39.8291
71 -40.2098 72 -40.1768 73 -37.7830 74 -67.9555 75 -80.5796
76 -80.3822 77 -80.3520 78 -80.9088 79 -79.1914 80 -78.7455
E-fermi : -0.7811 XC(G=0): -5.5512 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1340 2.00000
2 -24.9142 2.00000
3 -24.4544 2.00000
4 -24.3430 2.00000
5 -22.7947 2.00000
6 -21.6134 2.00000
7 -21.5700 2.00000
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10 -21.0810 2.00000
11 -21.0781 2.00000
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14 -20.8650 2.00000
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16 -20.6548 2.00000
17 -20.6414 2.00000
18 -20.6136 2.00000
19 -20.5805 2.00000
20 -20.5580 2.00000
21 -20.4660 2.00000
22 -20.3131 2.00000
23 -16.0774 2.00000
24 -12.2485 2.00000
25 -11.5719 2.00000
26 -11.2532 2.00000
27 -11.1711 2.00000
28 -10.8358 2.00000
29 -10.8224 2.00000
30 -10.6187 2.00000
31 -10.5083 2.00000
32 -10.3243 2.00000
33 -10.2993 2.00000
34 -10.2044 2.00000
35 -10.1911 2.00000
36 -10.1031 2.00000
37 -10.0815 2.00000
38 -9.9713 2.00000
39 -9.9417 2.00000
40 -9.9276 2.00000
41 -9.6084 2.00000
42 -9.5683 2.00000
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44 -9.5153 2.00000
45 -9.3874 2.00000
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48 -9.0599 2.00000
49 -8.9695 2.00000
50 -8.7724 2.00000
51 -8.7320 2.00000
52 -8.5976 2.00000
53 -8.5616 2.00000
54 -8.3597 2.00000
55 -8.2273 2.00000
56 -8.0220 2.00000
57 -7.9556 2.00000
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60 -7.6794 2.00000
61 -7.5726 2.00000
62 -7.5331 2.00000
63 -7.4659 2.00000
64 -7.4490 2.00000
65 -7.0348 2.00000
66 -6.9731 2.00000
67 -6.9570 2.00000
68 -6.8917 2.00000
69 -6.8577 2.00000
70 -6.7992 2.00000
71 -6.7790 2.00000
72 -6.7281 2.00000
73 -6.6723 2.00000
74 -6.6638 2.00000
75 -6.5959 2.00000
76 -6.5394 2.00000
77 -6.4063 2.00000
78 -6.2651 2.00000
79 -6.1893 2.00000
80 -6.1339 2.00000
81 -5.8925 2.00000
82 -5.7454 2.00000
83 -5.6919 2.00000
84 -5.6323 2.00000
85 -5.6190 2.00000
86 -5.5994 2.00000
87 -5.5197 2.00000
88 -5.5143 2.00000
89 -5.4571 2.00000
90 -5.3804 2.00000
91 -5.2652 2.00000
92 -5.2302 2.00000
93 -5.1580 2.00000
94 -5.0857 2.00000
95 -5.0143 2.00000
96 -4.9559 2.00000
97 -4.8999 2.00000
98 -4.8958 2.00000
99 -4.8731 2.00000
100 -4.8124 2.00000
101 -4.7510 2.00000
102 -4.6684 2.00000
103 -4.6492 2.00000
104 -4.5987 2.00000
105 -4.5915 2.00000
106 -4.5675 2.00000
107 -4.5316 2.00000
108 -4.5252 2.00000
109 -4.4588 2.00000
110 -4.4184 2.00000
111 -4.3918 2.00000
112 -4.3681 2.00000
113 -4.3283 2.00000
114 -4.2951 2.00000
115 -4.2849 2.00000
116 -4.2654 2.00000
117 -4.1070 2.00000
118 -4.0858 2.00000
119 -4.0060 2.00000
120 -3.9988 2.00000
121 -3.9596 2.00000
122 -3.9454 2.00000
123 -3.8849 2.00000
124 -3.6477 2.00000
125 -3.6186 2.00000
126 -3.6062 2.00000
127 -3.5874 2.00000
128 -3.4883 2.00000
129 -3.4309 2.00000
130 -3.3859 2.00000
131 -3.3689 2.00000
132 -3.3378 2.00000
133 -3.3367 2.00000
134 -3.3081 2.00000
135 -3.0859 2.00000
136 -3.0516 2.00000
137 -2.9850 2.00000
138 -2.5414 2.00000
139 -2.5214 2.00000
140 -2.4422 2.00000
141 -2.3565 2.00000
142 -2.3325 2.00000
143 -2.2198 2.00000
144 -2.2175 2.00000
145 -2.2057 2.00000
146 -2.1779 2.00000
147 -2.1389 2.00000
148 -2.1287 2.00000
149 -2.1128 2.00000
150 -2.0582 2.00000
151 -2.0010 2.00000
152 -1.9559 2.00000
153 -1.8615 2.00000
154 -1.8521 2.00000
155 -1.8339 2.00000
156 -1.7018 2.00000
157 -1.6548 2.00000
158 -1.5627 2.00000
159 -1.5364 2.00000
160 -1.3429 2.00052
161 -1.0960 2.04849
162 -0.8704 1.67871
163 -0.7349 0.62037
164 -0.5455 -0.07019
165 0.4191 -0.00000
166 0.7348 -0.00000
167 0.7412 -0.00000
168 0.8108 -0.00000
169 0.8170 -0.00000
170 0.8220 -0.00000
171 0.9925 -0.00000
172 1.0178 -0.00000
173 1.0542 -0.00000
174 1.1065 -0.00000
175 1.1657 -0.00000
176 1.3102 -0.00000
177 1.3276 -0.00000
178 1.4758 -0.00000
179 1.6564 -0.00000
180 1.6896 -0.00000
181 1.7997 -0.00000
182 1.8064 -0.00000
183 2.1721 -0.00000
184 2.1797 -0.00000
185 2.2517 -0.00000
186 2.3296 -0.00000
187 2.3441 -0.00000
188 2.3830 -0.00000
189 2.5002 -0.00000
190 2.5504 -0.00000
191 2.5720 -0.00000
192 2.5955 -0.00000
193 2.6240 -0.00000
194 2.6581 -0.00000
195 2.6768 -0.00000
196 2.9142 -0.00000
197 2.9196 -0.00000
198 2.9828 -0.00000
199 3.0876 -0.00000
200 3.2527 -0.00000
201 3.2828 -0.00000
202 3.2872 -0.00000
203 3.2993 -0.00000
204 3.3136 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1328 2.00000
2 -24.9142 2.00000
3 -24.4537 2.00000
4 -24.3424 2.00000
5 -22.7944 2.00000
6 -21.4565 2.00000
7 -21.4539 2.00000
8 -21.4232 2.00000
9 -21.4210 2.00000
10 -21.3047 2.00000
11 -21.2850 2.00000
12 -20.7625 2.00000
13 -20.7599 2.00000
14 -20.7228 2.00000
15 -20.7195 2.00000
16 -20.6908 2.00000
17 -20.6539 2.00000
18 -20.6319 2.00000
19 -20.5554 2.00000
20 -20.4919 2.00000
21 -20.4804 2.00000
22 -20.4374 2.00000
23 -16.0768 2.00000
24 -11.7217 2.00000
25 -11.7135 2.00000
26 -11.1052 2.00000
27 -11.0781 2.00000
28 -10.8718 2.00000
29 -10.8302 2.00000
30 -10.7134 2.00000
31 -10.7025 2.00000
32 -10.6315 2.00000
33 -10.5173 2.00000
34 -10.4516 2.00000
35 -10.4035 2.00000
36 -10.2403 2.00000
37 -10.1905 2.00000
38 -10.1728 2.00000
39 -10.1330 2.00000
40 -9.6389 2.00000
41 -9.6194 2.00000
42 -9.5706 2.00000
43 -9.4912 2.00000
44 -9.4534 2.00000
45 -9.3562 2.00000
46 -9.2950 2.00000
47 -9.2913 2.00000
48 -9.2376 2.00000
49 -9.1811 2.00000
50 -8.6030 2.00000
51 -8.5645 2.00000
52 -8.5409 2.00000
53 -8.3457 2.00000
54 -8.3378 2.00000
55 -8.2623 2.00000
56 -8.1710 2.00000
57 -7.9458 2.00000
58 -7.8296 2.00000
59 -7.6640 2.00000
60 -7.4400 2.00000
61 -7.4323 2.00000
62 -7.3677 2.00000
63 -7.3485 2.00000
64 -7.2403 2.00000
65 -7.2332 2.00000
66 -6.9892 2.00000
67 -6.8953 2.00000
68 -6.7840 2.00000
69 -6.7559 2.00000
70 -6.6652 2.00000
71 -6.5908 2.00000
72 -6.5295 2.00000
73 -6.5099 2.00000
74 -6.3962 2.00000
75 -6.2590 2.00000
76 -5.9822 2.00000
77 -5.9164 2.00000
78 -5.8742 2.00000
79 -5.8332 2.00000
80 -5.7862 2.00000
81 -5.7374 2.00000
82 -5.7090 2.00000
83 -5.6298 2.00000
84 -5.5595 2.00000
85 -5.5205 2.00000
86 -5.4611 2.00000
87 -5.3969 2.00000
88 -5.3524 2.00000
89 -5.3285 2.00000
90 -5.2821 2.00000
91 -5.2722 2.00000
92 -5.2380 2.00000
93 -5.1921 2.00000
94 -5.1503 2.00000
95 -5.1193 2.00000
96 -5.0820 2.00000
97 -5.0309 2.00000
98 -4.9002 2.00000
99 -4.8819 2.00000
100 -4.8572 2.00000
101 -4.8448 2.00000
102 -4.8007 2.00000
103 -4.7856 2.00000
104 -4.7689 2.00000
105 -4.6994 2.00000
106 -4.6662 2.00000
107 -4.5719 2.00000
108 -4.5571 2.00000
109 -4.5206 2.00000
110 -4.4496 2.00000
111 -4.4368 2.00000
112 -4.4080 2.00000
113 -4.3631 2.00000
114 -4.3353 2.00000
115 -4.2295 2.00000
116 -4.2148 2.00000
117 -4.1787 2.00000
118 -4.1387 2.00000
119 -4.0945 2.00000
120 -4.0665 2.00000
121 -3.9592 2.00000
122 -3.9450 2.00000
123 -3.8610 2.00000
124 -3.8267 2.00000
125 -3.7887 2.00000
126 -3.7290 2.00000
127 -3.7172 2.00000
128 -3.6957 2.00000
129 -3.5721 2.00000
130 -3.5264 2.00000
131 -3.3509 2.00000
132 -3.3259 2.00000
133 -3.3052 2.00000
134 -3.2467 2.00000
135 -3.2241 2.00000
136 -3.1551 2.00000
137 -3.1484 2.00000
138 -2.9956 2.00000
139 -2.9855 2.00000
140 -2.9719 2.00000
141 -2.9540 2.00000
142 -2.9097 2.00000
143 -2.7903 2.00000
144 -2.7566 2.00000
145 -2.5875 2.00000
146 -2.5098 2.00000
147 -2.3398 2.00000
148 -2.2263 2.00000
149 -2.2233 2.00000
150 -2.1082 2.00000
151 -2.1023 2.00000
152 -2.0531 2.00000
153 -2.0411 2.00000
154 -1.9351 2.00000
155 -1.9338 2.00000
156 -1.8591 2.00000
157 -1.8152 2.00000
158 -1.8102 2.00000
159 -1.7435 2.00000
160 -1.7382 2.00000
161 -1.6260 2.00000
162 -1.5878 2.00000
163 -1.5226 2.00000
164 -0.7338 0.61146
165 0.4827 -0.00000
166 0.4879 -0.00000
167 0.9534 -0.00000
168 0.9565 -0.00000
169 1.6395 -0.00000
170 1.6702 -0.00000
171 1.7229 -0.00000
172 1.7287 -0.00000
173 1.7430 -0.00000
174 1.7601 -0.00000
175 1.8995 -0.00000
176 1.9050 -0.00000
177 2.0919 -0.00000
178 2.1044 -0.00000
179 2.3036 -0.00000
180 2.3119 -0.00000
181 2.3637 -0.00000
182 2.3794 -0.00000
183 2.4722 -0.00000
184 2.4781 -0.00000
185 2.4914 -0.00000
186 2.5039 -0.00000
187 2.5189 -0.00000
188 2.5243 -0.00000
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190 2.7124 -0.00000
191 2.7423 -0.00000
192 2.7512 -0.00000
193 2.9192 -0.00000
194 2.9421 -0.00000
195 3.4384 -0.00000
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197 3.5252 -0.00000
198 3.5378 -0.00000
199 3.5969 -0.00000
200 3.6084 -0.00000
201 3.6240 -0.00000
202 3.6324 -0.00000
203 3.7293 -0.00000
204 3.7446 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1334 2.00000
2 -24.9136 2.00000
3 -24.4541 2.00000
4 -24.3426 2.00000
5 -22.7944 2.00000
6 -21.5968 2.00000
7 -21.5874 2.00000
8 -21.4681 2.00000
9 -21.0814 2.00000
10 -21.0805 2.00000
11 -21.0786 2.00000
12 -21.0765 2.00000
13 -20.8956 2.00000
14 -20.8649 2.00000
15 -20.7049 2.00000
16 -20.6541 2.00000
17 -20.6192 2.00000
18 -20.6107 2.00000
19 -20.6009 2.00000
20 -20.5594 2.00000
21 -20.4584 2.00000
22 -20.3173 2.00000
23 -16.0774 2.00000
24 -12.0003 2.00000
25 -11.9673 2.00000
26 -11.3586 2.00000
27 -11.3232 2.00000
28 -10.7249 2.00000
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30 -10.3374 2.00000
31 -10.2613 2.00000
32 -10.2285 2.00000
33 -10.2250 2.00000
34 -10.1534 2.00000
35 -10.0873 2.00000
36 -10.0598 2.00000
37 -10.0438 2.00000
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60 -7.6122 2.00000
61 -7.5994 2.00000
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70 -6.7455 2.00000
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73 -6.6953 2.00000
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80 -6.0977 2.00000
81 -6.0385 2.00000
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84 -5.6592 2.00000
85 -5.5346 2.00000
86 -5.4866 2.00000
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90 -5.3214 2.00000
91 -5.3176 2.00000
92 -5.3125 2.00000
93 -5.2999 2.00000
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95 -5.2226 2.00000
96 -5.1614 2.00000
97 -5.0987 2.00000
98 -5.0145 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28407.62855-33854.61817 27917.03671 132.49727 -109.65190 -88.19072
Hartree 32842.33713-27566.39691 31899.13335 108.88805 -117.93522 -63.71117
E(xc) -1327.82594 -1329.23428 -1327.33089 0.15542 -0.04122 -0.13857
Local -65501.97864 57145.13305-64041.04798 -255.82804 235.12614 136.20939
n-local 894.16851 907.17571 910.70573 -2.90681 3.06477 1.62875
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Kinetic 4561.13579 4554.25937 4503.90877 15.76058 -10.23152 9.35249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7043287 -17.3798728 -19.6261490 0.2305486 -1.3559732 -0.8424108
in kB -3.5835563 -13.2392432 -14.9503602 0.1756220 -1.0329223 -0.6417125
external PRESSURE = -10.5910532 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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-.471E+02 -.443E+03 -.239E+02 0.693E+02 0.464E+03 0.298E+02 -.222E+02 -.212E+02 -.589E+01 0.231E-03 -.767E-02 0.374E-03
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.620E+01 0.452E-04 0.512E-02 -.193E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.648E+01 0.125E-03 0.445E-02 -.363E-03
-.455E+02 -.448E+03 0.589E+01 0.680E+02 0.468E+03 -.123E+02 -.225E+02 -.206E+02 0.643E+01 0.177E-03 -.740E-02 -.136E-02
-.658E+01 -.201E+03 -.110E+02 0.577E+01 0.197E+03 -.671E+01 0.764E+00 0.444E+01 0.177E+02 0.376E-04 -.855E-02 0.211E-02
0.262E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.641E+01 0.466E-04 0.387E-02 -.547E-03
0.261E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.598E+01 0.214E-03 0.475E-02 0.101E-02
0.400E+02 -.856E+02 0.311E+02 -.451E+02 0.864E+02 -.356E+02 0.509E+01 -.905E+00 0.450E+01 0.288E-03 -.129E-02 0.182E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.825E+00 -.466E+01 -.299E-06 0.755E-03 0.386E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.531E+01 0.866E+00 0.470E+01 0.616E-04 0.617E-03 -.125E-03
0.421E+02 -.857E+02 -.292E+02 -.472E+02 0.868E+02 0.337E+02 0.516E+01 -.110E+01 -.446E+01 0.257E-03 -.127E-02 -.258E-03
0.501E+02 -.115E+03 -.477E+01 -.560E+02 0.120E+03 0.285E+01 0.594E+01 -.525E+01 0.200E+01 0.326E-03 -.164E-02 0.259E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.862E+00 -.470E+01 0.409E-04 0.592E-03 -.622E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.859E+00 0.465E+01 0.157E-03 0.723E-03 -.747E-05
-.335E+02 -.116E+03 0.238E+02 0.390E+02 0.122E+03 -.240E+02 -.548E+01 -.585E+01 0.228E+00 0.717E-04 -.153E-02 -.311E-04
0.375E+02 -.824E+02 0.294E+02 -.427E+02 0.833E+02 -.338E+02 0.514E+01 -.926E+00 0.442E+01 0.256E-03 -.126E-02 0.139E-03
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.833E+00 -.467E+01 0.711E-04 0.749E-03 0.903E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.867E+00 0.470E+01 0.122E-03 0.615E-03 -.184E-03
0.347E+02 -.854E+02 -.335E+02 -.398E+02 0.864E+02 0.379E+02 0.506E+01 -.102E+01 -.445E+01 0.215E-03 -.127E-02 -.313E-03
-.417E+02 0.109E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.531E+01 0.857E+00 -.470E+01 0.157E-03 0.586E-03 0.246E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.837E+00 0.465E+01 0.208E-03 0.720E-03 -.557E-04
0.171E+02 -.129E+03 -.208E+02 -.174E+02 0.134E+03 0.211E+02 0.293E+00 -.569E+01 -.250E+00 -.791E-03 -.407E-02 0.127E-02
0.250E+02 -.470E+03 -.357E+02 -.260E+02 0.470E+03 0.371E+02 0.107E+01 -.305E+00 -.120E+01 -.131E-02 -.135E-01 0.257E-02
-.211E+03 -.754E+03 -.607E+02 0.252E+03 0.768E+03 0.537E+02 -.416E+02 -.138E+02 0.693E+01 0.128E-02 -.108E-01 0.271E-02
-.198E+02 -.753E+03 0.343E+03 0.273E+02 0.771E+03 -.387E+03 -.748E+01 -.175E+02 0.441E+02 -.246E-02 -.128E-01 -.239E-02
0.440E+02 -.785E+03 -.333E+03 -.531E+02 0.801E+03 0.377E+03 0.912E+01 -.168E+02 -.434E+02 0.426E-03 -.959E-02 0.290E-02
0.193E+03 -.742E+03 0.471E+02 -.232E+03 0.754E+03 -.400E+02 0.388E+02 -.117E+02 -.723E+01 -.119E-02 -.109E-01 0.234E-03
0.117E+03 -.845E+03 -.171E+03 -.120E+03 0.859E+03 0.176E+03 0.406E+01 -.133E+02 -.592E+01 -.102E-01 0.348E-02 0.168E-01
-.178E+03 -.743E+03 0.261E+03 0.184E+03 0.743E+03 -.269E+03 -.594E+01 0.372E+00 0.820E+01 0.959E-02 -.764E-02 -.132E-01
-----------------------------------------------------------------------------------------------
-.653E+02 0.126E+02 0.120E+02 -.568E-13 0.341E-11 -.114E-12 0.653E+02 -.125E+02 -.120E+02 -.736E-03 -.100E+00 0.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50101 7.77831 0.68269 0.002380 -0.005777 0.001748
6.50430 9.75401 4.81890 0.004713 0.007914 0.008689
0.75344 7.77549 2.09053 0.002015 0.000999 0.006396
0.75512 9.70374 3.44464 0.006841 0.010398 0.003635
6.55734 13.70994 4.73173 0.015823 -0.030510 -0.019110
0.79727 13.61486 3.33553 -0.057860 -0.032359 -0.023721
6.50737 11.61239 0.70653 0.023892 0.031311 -0.016819
6.47522 5.80805 4.79186 0.002617 0.004075 -0.007766
0.76379 11.60966 2.09197 -0.007434 0.022029 0.003922
0.72684 5.78905 3.40212 0.002135 0.003133 0.006169
2.54555 16.66336 5.73914 -0.172078 -0.407171 -0.208188
6.50442 7.79256 6.11840 -0.001437 -0.003367 -0.002133
6.50651 9.71551 10.17682 0.005068 0.021106 0.000701
0.75668 7.80384 7.51876 0.004415 0.013368 0.004845
0.76245 9.78386 8.80542 0.003535 0.022422 -0.016151
6.50699 13.61031 10.28198 0.022843 0.000319 0.020572
0.76601 13.71779 8.92381 0.050234 0.155575 -0.055647
6.51465 11.75259 6.09181 0.002134 0.000548 0.030185
6.47547 5.78772 10.21624 -0.001458 0.001032 -0.006626
0.75932 11.78397 7.51278 0.004658 -0.028191 -0.027554
0.72857 5.80955 8.83111 0.000636 0.005986 0.002888
2.66979 7.77787 0.68316 -0.003613 -0.005781 0.000458
2.67414 9.75365 4.81535 -0.008918 0.021626 0.026272
4.58558 7.77807 2.08996 -0.002755 -0.008432 0.002946
4.59150 9.70426 3.44502 -0.009839 0.022103 -0.001872
2.71783 13.67819 4.70266 -0.025875 0.168909 0.114368
4.64106 13.63951 3.34841 0.059300 -0.032809 -0.036917
2.68632 11.60858 0.71957 -0.007726 -0.012638 0.013490
2.64358 5.80220 4.79009 0.000002 0.012782 -0.002307
4.60233 11.62331 2.10986 0.022666 0.017203 -0.031463
4.55964 5.79238 3.40210 0.001262 -0.002794 0.009178
2.67064 7.78882 6.11652 0.003495 0.016196 -0.010783
2.67869 9.71808 10.18215 -0.004962 0.000457 -0.005903
4.58707 7.79825 7.51553 -0.002517 0.001970 0.004594
4.59164 9.77357 8.80208 -0.005206 -0.010397 -0.001405
2.66930 13.59480 10.30425 0.044076 -0.047187 0.036676
4.57351 13.67194 8.92408 0.026946 0.006457 0.014012
2.67775 11.75323 6.09705 -0.010001 -0.067822 0.036503
2.64383 5.78701 10.21728 0.001033 0.001180 -0.008643
4.59737 11.76121 7.50419 -0.013181 -0.034516 -0.022456
4.55944 5.80644 8.83061 -0.000113 0.005216 0.001550
4.57722 16.70038 8.04842 0.086064 -0.165077 0.154262
2.74152 15.03207 5.64191 -0.101987 0.017831 0.048653
0.85541 14.93246 2.29248 0.012138 0.022696 0.012728
2.55920 4.50380 5.86468 0.002236 0.001103 -0.002362
0.64124 4.48027 2.34016 0.000358 -0.007473 0.002301
2.77776 14.90940 0.50552 0.018932 0.019088 -0.003800
0.99106 15.17560 8.16563 -0.157150 -0.154426 0.058175
2.55788 4.48144 0.44551 0.001686 -0.008121 -0.001219
0.64359 4.52286 7.74289 0.002777 -0.007973 0.003548
6.53918 15.04593 5.70222 -0.028528 -0.024556 0.014286
4.70679 14.94060 2.28899 0.011141 0.013808 0.020259
6.38964 4.51110 5.86783 0.000571 -0.007757 -0.001591
4.47512 4.48425 2.33954 0.000516 -0.010504 0.001065
6.60390 14.92868 0.48405 0.011564 0.031161 -0.006153
4.55779 15.06065 8.05113 -0.041963 0.029961 0.008248
6.39053 4.48250 0.44473 -0.000495 -0.009944 -0.001257
4.47416 4.51724 7.74528 0.003056 -0.007122 0.003402
0.09190 15.03011 1.63817 -0.018820 -0.017192 0.001294
7.15044 4.42626 6.51937 0.002646 0.001442 0.001146
1.40028 4.39048 1.68903 0.002343 0.000541 -0.002479
2.01142 15.03373 1.14921 -0.025644 0.011962 0.025859
0.25724 15.78056 7.93516 -0.027479 -0.062810 0.079652
7.14902 4.39311 1.09678 0.002826 0.000178 0.002371
1.40581 4.43294 7.09364 0.001791 -0.000516 -0.002438
7.22862 15.74295 5.65171 -0.029819 0.035317 -0.045735
3.93432 15.04075 1.64466 -0.017146 0.000559 0.005560
3.31930 4.41803 6.51666 0.002877 0.003871 0.001208
5.23355 4.39435 1.68769 0.003277 0.000664 -0.002673
5.84104 15.04415 1.13757 -0.017128 -0.003167 0.000243
3.31688 4.39277 1.09687 0.002774 0.000139 0.003523
5.23576 4.43043 7.09482 0.002617 0.000061 -0.002139
3.41337 18.38729 7.01008 -0.034657 -0.002206 0.019053
3.47036 17.32373 6.95803 -0.021211 -0.475110 0.144009
6.12436 17.09220 7.81499 -0.077648 0.005425 -0.067099
2.77632 17.19965 4.25334 0.034562 0.128689 0.076377
4.28374 17.23068 9.52902 0.015655 -0.037946 0.004131
0.95107 16.92660 5.97583 0.211686 -0.032770 -0.139596
3.42574 19.85718 7.02051 0.267113 0.311366 -0.377965
4.40823 19.38142 5.60799 -0.079278 0.554244 0.120823
-----------------------------------------------------------------------------------
total drift: 0.021995 0.007253 0.009044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1459348482 eV
energy without entropy= -444.1086077418 energy(sigma->0) = -444.13349248
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.724 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.166 1.793
6 0.710 0.925 0.152 1.787
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.628 0.947 0.474 2.048
12 0.725 0.926 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.703
16 0.711 0.924 0.152 1.786
17 0.705 0.920 0.162 1.788
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.919 0.169 1.791
27 0.711 0.923 0.152 1.786
28 0.726 0.941 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.930 0.153 1.794
37 0.703 0.921 0.172 1.796
38 0.725 0.918 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.483 2.065
43 1.236 2.971 0.005 4.211
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.246 2.938 0.010 4.194
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.937 0.009 4.192
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 4.192
56 1.236 2.976 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.136 0.005 0.000 0.141
74 0.964 2.270 0.008 3.241
75 1.472 3.752 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.471 3.753 0.005 5.229
79 1.499 3.576 0.002 5.078
80 1.502 3.552 0.002 5.056
--------------------------------------------------
tot 61.82 110.37 5.00 177.19
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): 795.908
User time (sec): 793.640
System time (sec): 2.268
Elapsed time (sec): 796.106
Maximum memory used (kb): 1598748.
Average memory used (kb): N/A
Minor page faults: 182631
Major page faults: 0
Voluntary context switches: 9106