iterations/neb0_image03_iter6_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 09:10:05
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 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.348 0.657 0.523- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.099 0.541 0.822- 48 1.57 16 2.36 36 2.37 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 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 2.35 25 2.36 4 2.36 38 2.37
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 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 7 2.36 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 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.563- 23 2.37 40 2.38 26 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 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.740- 77 1.60 75 1.61 56 1.65 74 1.68
43 0.350 0.592 0.522- 11 1.64 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 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.117 0.595 0.755- 63 1.04 17 1.57
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.523- 66 0.98 5 1.65
52 0.615 0.589 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.035 0.626 0.728- 48 1.04
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 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 0.454 0.733 0.642- 74 1.19
74 0.466 0.686 0.634- 73 1.19 11 1.68 42 1.68
75 0.803 0.674 0.721- 42 1.61
76 0.362 0.681 0.387- 11 1.60
77 0.556 0.681 0.876- 42 1.60
78 0.144 0.668 0.550- 11 1.62
79 0.427 0.792 0.665-
80 0.568 0.762 0.538-
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)
0.848251580 0.307024110 0.063096580
0.848660530 0.385121750 0.444562380
0.098101030 0.306960060 0.193026920
0.098488920 0.383095230 0.317953560
0.855524970 0.541251740 0.435965670
0.103254380 0.537248700 0.307432020
0.848529000 0.458241660 0.065563610
0.844597270 0.229163090 0.442092380
0.099072260 0.458260970 0.192794820
0.094558550 0.228494300 0.314064140
0.347803810 0.656762460 0.523173330
0.848316360 0.307591010 0.564395070
0.849178820 0.383497580 0.938953540
0.098251130 0.308000580 0.693619930
0.099384710 0.386127190 0.812334290
0.850665950 0.536854030 0.949737200
0.099357290 0.540797050 0.822287620
0.850192570 0.464033680 0.562130180
0.844588000 0.228417880 0.942764610
0.099449440 0.464671120 0.692277380
0.094629250 0.229304030 0.814988230
0.348085350 0.307001140 0.063159230
0.348957700 0.384729520 0.444105820
0.598224940 0.307009850 0.192855330
0.599064840 0.383181440 0.317727460
0.353687510 0.539023400 0.433767580
0.605555950 0.538592680 0.309065680
0.350165810 0.458105050 0.066480270
0.344625500 0.228984050 0.442036930
0.600205660 0.458985240 0.194712970
0.594629950 0.228519210 0.313914200
0.348118360 0.307355180 0.564375190
0.349267170 0.383510380 0.939236280
0.598201990 0.307754330 0.693369410
0.599227060 0.385643310 0.812382820
0.349285310 0.536681700 0.951083530
0.598129090 0.539719340 0.822613510
0.349771240 0.463171600 0.562762410
0.344539730 0.228406190 0.942850620
0.600102060 0.463953420 0.692056700
0.594533590 0.229178110 0.814983980
0.600464870 0.659685900 0.740303560
0.350365470 0.591931280 0.521820960
0.112045670 0.589536470 0.211649330
0.333663340 0.177754070 0.541244580
0.083513840 0.176841080 0.216047000
0.361310330 0.588857450 0.046179870
0.116696630 0.595454550 0.754960200
0.333565400 0.176834470 0.041083480
0.083775810 0.178461540 0.714702900
0.850609960 0.594528050 0.523121180
0.615073080 0.589319460 0.209346520
0.833613710 0.178027020 0.541548630
0.583784710 0.176864720 0.215888330
0.861993330 0.589383300 0.044149990
0.592659070 0.594677580 0.742930690
0.833760430 0.176856750 0.041032560
0.583629410 0.178290060 0.714853440
0.012122950 0.593457830 0.151537860
0.932856460 0.174740630 0.601757630
0.182486700 0.173312790 0.155865560
0.261718190 0.593443000 0.106442040
0.034745260 0.626034850 0.727859350
0.932626420 0.173421300 0.101361910
0.183141170 0.174963010 0.654670880
0.943595140 0.621136520 0.523702560
0.513229310 0.593608080 0.150893000
0.432766670 0.174450400 0.601526730
0.682682450 0.173374710 0.155608630
0.762411820 0.593395260 0.104980830
0.432591520 0.173347620 0.101246130
0.682940940 0.174921170 0.654723580
0.454305000 0.732593020 0.641749250
0.466080820 0.685791340 0.634252800
0.803235370 0.674308520 0.721414370
0.361781760 0.681089200 0.387149190
0.556249320 0.680764920 0.875761970
0.144008260 0.668366700 0.550326710
0.427144620 0.792431930 0.665364290
0.567562860 0.761754360 0.538439450
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)
0.84825158 0.30702411 0.06309658
0.84866053 0.38512175 0.44456238
0.09810103 0.30696006 0.19302692
0.09848892 0.38309523 0.31795356
0.85552497 0.54125174 0.43596567
0.10325438 0.53724870 0.30743202
0.84852900 0.45824166 0.06556361
0.84459727 0.22916309 0.44209238
0.09907226 0.45826097 0.19279482
0.09455855 0.22849430 0.31406414
0.34780381 0.65676246 0.52317333
0.84831636 0.30759101 0.56439507
0.84917882 0.38349758 0.93895354
0.09825113 0.30800058 0.69361993
0.09938471 0.38612719 0.81233429
0.85066595 0.53685403 0.94973720
0.09935729 0.54079705 0.82228762
0.85019257 0.46403368 0.56213018
0.84458800 0.22841788 0.94276461
0.09944944 0.46467112 0.69227738
0.09462925 0.22930403 0.81498823
0.34808535 0.30700114 0.06315923
0.34895770 0.38472952 0.44410582
0.59822494 0.30700985 0.19285533
0.59906484 0.38318144 0.31772746
0.35368751 0.53902340 0.43376758
0.60555595 0.53859268 0.30906568
0.35016581 0.45810505 0.06648027
0.34462550 0.22898405 0.44203693
0.60020566 0.45898524 0.19471297
0.59462995 0.22851921 0.31391420
0.34811836 0.30735518 0.56437519
0.34926717 0.38351038 0.93923628
0.59820199 0.30775433 0.69336941
0.59922706 0.38564331 0.81238282
0.34928531 0.53668170 0.95108353
0.59812909 0.53971934 0.82261351
0.34977124 0.46317160 0.56276241
0.34453973 0.22840619 0.94285062
0.60010206 0.46395342 0.69205670
0.59453359 0.22917811 0.81498398
0.60046487 0.65968590 0.74030356
0.35036547 0.59193128 0.52182096
0.11204567 0.58953647 0.21164933
0.33366334 0.17775407 0.54124458
0.08351384 0.17684108 0.21604700
0.36131033 0.58885745 0.04617987
0.11669663 0.59545455 0.75496020
0.33356540 0.17683447 0.04108348
0.08377581 0.17846154 0.71470290
0.85060996 0.59452805 0.52312118
0.61507308 0.58931946 0.20934652
0.83361371 0.17802702 0.54154863
0.58378471 0.17686472 0.21588833
0.86199333 0.58938330 0.04414999
0.59265907 0.59467758 0.74293069
0.83376043 0.17685675 0.04103256
0.58362941 0.17829006 0.71485344
0.01212295 0.59345783 0.15153786
0.93285646 0.17474063 0.60175763
0.18248670 0.17331279 0.15586556
0.26171819 0.59344300 0.10644204
0.03474526 0.62603485 0.72785935
0.93262642 0.17342130 0.10136191
0.18314117 0.17496301 0.65467088
0.94359514 0.62113652 0.52370256
0.51322931 0.59360808 0.15089300
0.43276667 0.17445040 0.60152673
0.68268245 0.17337471 0.15560863
0.76241182 0.59339526 0.10498083
0.43259152 0.17334762 0.10124613
0.68294094 0.17492117 0.65472358
0.45430500 0.73259302 0.64174925
0.46608082 0.68579134 0.63425280
0.80323537 0.67430852 0.72141437
0.36178176 0.68108920 0.38714919
0.55624932 0.68076492 0.87576197
0.14400826 0.66836670 0.55032671
0.42714462 0.79243193 0.66536429
0.56756286 0.76175436 0.53843945
position of ions in cartesian coordinates (Angst):
6.50023668 7.77575401 0.68379404
6.50337051 9.75367046 4.81783810
0.75175800 7.77413187 2.09188292
0.75473044 9.70234641 3.44574540
6.55597340 13.70784982 4.72467332
0.79124864 13.60646803 3.33172073
6.50236258 11.60551993 0.71052989
6.47223334 5.80383025 4.79107007
0.75920064 11.60600898 2.08936759
0.72461162 5.78689234 3.40359474
2.66525538 16.63329741 5.66976540
6.50073310 7.79011144 6.11649612
6.50734222 9.71253641 10.17568364
0.75290823 7.80048429 7.51693952
0.76159497 9.77913444 8.80347791
6.51873824 13.59647253 10.29254897
0.76138485 13.69633425 8.91134473
6.51511068 11.75220979 6.09195091
6.47216230 5.78495691 10.21698520
0.76209100 11.76835372 7.50238996
0.72515341 5.80739972 8.83223935
2.66741285 7.77517227 0.68447300
2.67409775 9.74373677 4.81289024
4.58425754 7.77539286 2.09002335
4.59069378 9.70452979 3.44329509
2.71034276 13.65141443 4.70085204
4.64043580 13.64050593 3.34942513
2.68335562 11.60206012 0.72046397
2.64089967 5.79929585 4.79046914
4.59943599 11.62435199 2.11015508
4.55670877 5.78752322 3.40196980
2.66766580 7.78413876 6.11628067
2.67646925 9.71286059 10.17874777
4.58408167 7.79424771 7.51422457
4.59193688 9.76687960 8.80400384
2.67660826 13.59210807 10.30713950
4.58352303 13.66903995 8.91487649
2.68033199 11.73037658 6.09880256
2.64024240 5.78466085 10.21791731
4.59864210 11.75017711 7.49999839
4.55597035 5.80421065 8.83219329
4.60142235 16.70733704 8.02286216
2.68488563 14.99136998 5.65510942
0.85861717 14.93071855 2.29369882
2.55689554 4.50183513 5.86560824
0.63997491 4.47871256 2.34135751
2.76875719 14.91352155 0.50046326
0.89425795 15.08060102 8.18169998
2.55614502 4.47854515 0.44523235
0.64198241 4.51975265 7.74542115
6.51830918 15.05713630 5.66920024
4.71336652 14.92522251 2.26874267
6.38806522 4.50874791 5.86890331
4.47360061 4.47931127 2.33963796
6.60554109 14.92683933 0.47846492
4.54160572 15.06092333 8.05133305
6.38918955 4.47910942 0.44468052
4.47241053 4.51540972 7.74705259
0.09289938 15.03003169 1.64225519
7.14857234 4.42551614 6.52140389
1.39841383 4.38935438 1.68915560
2.00557266 15.02965611 1.15354006
0.26625640 15.85508382 7.88800102
7.14680952 4.39210253 1.09848537
1.40342910 4.43114818 7.09483854
7.23086392 15.73102773 5.67550081
3.93292753 15.03383696 1.63526667
3.31633427 4.41816572 6.51890157
5.23146388 4.39092258 1.68637118
5.84243802 15.02844703 1.13770455
3.31499208 4.39023649 1.09723063
5.23344472 4.43008854 7.09540966
3.48138465 18.55379734 6.95480348
3.57162393 17.36848864 6.87356250
6.15527296 17.07767244 7.81815510
2.77236981 17.24940130 4.19563643
4.26259416 17.24118852 9.49086017
1.10354970 16.92718872 5.96403364
3.27325194 20.06928955 7.21072581
4.34929095 19.29234327 5.83520831
--------------------------------------------------------------------------------------------------------
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 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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 2363
Maximum index for augmentation-charges 4211 (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) : 0.2097284E+04 (-0.1159879E+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 = 22346.18268227
-Hartree energ DENC = -36530.56354208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65222294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01077120
eigenvalues EBANDS = -528.08588848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.28359874 eV
energy without entropy = 2097.27282755 energy(sigma->0) = 2097.28000834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2234011E+04 (-0.2144705E+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 = 22346.18268227
-Hartree energ DENC = -36530.56354208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65222294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00949351
eigenvalues EBANDS = -2762.09578517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.72757564 eV
energy without entropy = -136.73706914 energy(sigma->0) = -136.73074014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3272014E+03 (-0.3231115E+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 = 22346.18268227
-Hartree energ DENC = -36530.56354208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65222294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03123621
eigenvalues EBANDS = -3089.25646295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.92898313 eV
energy without entropy = -463.89774693 energy(sigma->0) = -463.91857106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1298112E+02 (-0.1293020E+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 = 22346.18268227
-Hartree energ DENC = -36530.56354208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65222294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02991169
eigenvalues EBANDS = -3102.23890488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.91010055 eV
energy without entropy = -476.88018886 energy(sigma->0) = -476.90012999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.4742728E+00 (-0.4740378E+00)
number of electron 325.9999756 magnetization
augmentation part 12.2992669 magnetization
Broyden mixing:
rms(total) = 0.43220E+01 rms(broyden)= 0.43190E+01
rms(prec ) = 0.45201E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -36530.56354208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65222294
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02985769
eigenvalues EBANDS = -3102.71323167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.38437334 eV
energy without entropy = -477.35451565 energy(sigma->0) = -477.37442078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2815755E+02 (-0.1470123E+02)
number of electron 325.9999720 magnetization
augmentation part 7.8498317 magnetization
Broyden mixing:
rms(total) = 0.41070E+01 rms(broyden)= 0.41046E+01
rms(prec ) = 0.45118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -36919.61337374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63827267
PAW double counting = 19983.43525733 -19314.91552596
entropy T*S EENTRO = 0.05919462
eigenvalues EBANDS = -2705.89520610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.22682470 eV
energy without entropy = -449.28601932 energy(sigma->0) = -449.24655624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4984155E+01 (-0.1887343E+02)
number of electron 325.9999807 magnetization
augmentation part 9.6101085 magnetization
Broyden mixing:
rms(total) = 0.21843E+01 rms(broyden)= 0.21810E+01
rms(prec ) = 0.23184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
1.1634 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -36955.79493754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11775575
PAW double counting = 23571.63576288 -22901.18166616
entropy T*S EENTRO = -0.01962759
eigenvalues EBANDS = -2675.03282354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.21097971 eV
energy without entropy = -454.19135212 energy(sigma->0) = -454.20443718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6363153E+01 (-0.9828400E+00)
number of electron 325.9999803 magnetization
augmentation part 9.6560860 magnetization
Broyden mixing:
rms(total) = 0.13627E+01 rms(broyden)= 0.13625E+01
rms(prec ) = 0.14961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
0.4055 0.9543 1.9997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37005.89770893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.98448473
PAW double counting = 29164.15026316 -28494.65678646
entropy T*S EENTRO = -0.01197366
eigenvalues EBANDS = -2622.48066184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.84782652 eV
energy without entropy = -447.83585286 energy(sigma->0) = -447.84383530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2532505E+01 (-0.1837362E+01)
number of electron 325.9999774 magnetization
augmentation part 8.8255428 magnetization
Broyden mixing:
rms(total) = 0.12026E+01 rms(broyden)= 0.11941E+01
rms(prec ) = 0.12584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
1.9846 0.9681 0.3916 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37032.99462071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33589338
PAW double counting = 35016.54573397 -34348.31714766
entropy T*S EENTRO = 0.01618073
eigenvalues EBANDS = -2597.96591736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31532117 eV
energy without entropy = -445.33150190 energy(sigma->0) = -445.32071475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7614355E+00 (-0.3830315E+00)
number of electron 325.9999771 magnetization
augmentation part 8.8053630 magnetization
Broyden mixing:
rms(total) = 0.11034E+01 rms(broyden)= 0.11028E+01
rms(prec ) = 0.11604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
1.9322 0.9656 0.4031 0.4433 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.93344137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37692709
PAW double counting = 35144.75147234 -34476.27843468
entropy T*S EENTRO = 0.01275164
eigenvalues EBANDS = -2595.54771720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55388571 eV
energy without entropy = -444.56663734 energy(sigma->0) = -444.55813625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6473984E+00 (-0.4299568E-01)
number of electron 325.9999773 magnetization
augmentation part 8.8318405 magnetization
Broyden mixing:
rms(total) = 0.10055E+01 rms(broyden)= 0.10049E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
1.6816 0.9704 0.9704 0.9329 0.4098 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.44521453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20286408
PAW double counting = 34828.16272816 -34159.42079594
entropy T*S EENTRO = 0.02040894
eigenvalues EBANDS = -2595.49103453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90648733 eV
energy without entropy = -443.92689628 energy(sigma->0) = -443.91329031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.9342652E+00 (-0.2357612E+01)
number of electron 325.9999801 magnetization
augmentation part 9.6113075 magnetization
Broyden mixing:
rms(total) = 0.94814E+00 rms(broyden)= 0.93710E+00
rms(prec ) = 0.10609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9113
2.1422 1.0155 1.0155 0.7545 0.7545 0.3996 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37038.67568728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.37795186
PAW double counting = 33749.67227689 -33080.24510045
entropy T*S EENTRO = -0.00784828
eigenvalues EBANDS = -2592.02690173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84075252 eV
energy without entropy = -444.83290423 energy(sigma->0) = -444.83813642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1609124E+01 (-0.6843175E-01)
number of electron 325.9999781 magnetization
augmentation part 9.2129663 magnetization
Broyden mixing:
rms(total) = 0.22803E+00 rms(broyden)= 0.22111E+00
rms(prec ) = 0.23563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
2.1958 0.9955 0.9955 0.7401 0.7401 0.4053 0.4053 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37038.96316628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81074044
PAW double counting = 34778.94314474 -34109.64927521
entropy T*S EENTRO = -0.03743782
eigenvalues EBANDS = -2591.40019063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.23162828 eV
energy without entropy = -443.19419047 energy(sigma->0) = -443.21914901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3853283E-01 (-0.3362338E-01)
number of electron 325.9999784 magnetization
augmentation part 9.1953011 magnetization
Broyden mixing:
rms(total) = 0.13567E+00 rms(broyden)= 0.13469E+00
rms(prec ) = 0.15479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
2.2481 1.7124 0.9686 0.9686 0.6502 0.6502 0.5554 0.3971 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37039.64773209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92482624
PAW double counting = 34854.20032970 -34184.89183870
entropy T*S EENTRO = -0.04028054
eigenvalues EBANDS = -2590.88002221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27016111 eV
energy without entropy = -443.22988057 energy(sigma->0) = -443.25673427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5674242E-01 (-0.3108497E-01)
number of electron 325.9999788 magnetization
augmentation part 9.3400458 magnetization
Broyden mixing:
rms(total) = 0.52145E+00 rms(broyden)= 0.51936E+00
rms(prec ) = 0.56475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8905
2.1982 1.8450 1.0229 1.0229 0.6789 0.6789 0.5600 0.3976 0.2940 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37036.98823942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93419315
PAW double counting = 34745.24518184 -34075.75660563
entropy T*S EENTRO = -0.07649080
eigenvalues EBANDS = -2593.74949916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.32690354 eV
energy without entropy = -443.25041274 energy(sigma->0) = -443.30140660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1181114E+00 (-0.6803734E-01)
number of electron 325.9999782 magnetization
augmentation part 9.1277935 magnetization
Broyden mixing:
rms(total) = 0.13245E+00 rms(broyden)= 0.11722E+00
rms(prec ) = 0.12390E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
2.3704 1.4753 1.4753 0.7422 0.7422 0.8063 0.6345 0.6345 0.4005 0.2933
0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.93502319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99628143
PAW double counting = 34811.63958476 -34142.16085148
entropy T*S EENTRO = -0.02507040
eigenvalues EBANDS = -2595.78826972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20879211 eV
energy without entropy = -443.18372171 energy(sigma->0) = -443.20043531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1113655E+00 (-0.4762016E-01)
number of electron 325.9999789 magnetization
augmentation part 9.3405191 magnetization
Broyden mixing:
rms(total) = 0.42741E+00 rms(broyden)= 0.42535E+00
rms(prec ) = 0.47164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
2.3269 1.7249 1.7249 0.6749 0.6749 0.7749 0.7749 0.7709 0.4351 0.3857
0.2932 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37036.52182895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98492091
PAW double counting = 34827.69735969 -34158.20804110
entropy T*S EENTRO = -0.05891366
eigenvalues EBANDS = -2594.27821100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.32015762 eV
energy without entropy = -443.26124396 energy(sigma->0) = -443.30051974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.8043146E-01 (-0.5572924E-01)
number of electron 325.9999781 magnetization
augmentation part 9.1173627 magnetization
Broyden mixing:
rms(total) = 0.11852E+00 rms(broyden)= 0.10936E+00
rms(prec ) = 0.11856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
2.2830 2.1582 2.1582 0.6730 0.6730 0.9731 0.9731 0.7246 0.7246 0.4044
0.3550 0.2922 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.61130461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09486976
PAW double counting = 34907.22180075 -34237.73436810
entropy T*S EENTRO = -0.02372279
eigenvalues EBANDS = -2596.25155765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.23972617 eV
energy without entropy = -443.21600338 energy(sigma->0) = -443.23181857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3500907E-01 (-0.1581461E-02)
number of electron 325.9999781 magnetization
augmentation part 9.1439322 magnetization
Broyden mixing:
rms(total) = 0.26772E-01 rms(broyden)= 0.26205E-01
rms(prec ) = 0.29907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
2.2996 2.2996 2.2529 1.0186 1.0186 0.7971 0.7971 0.6675 0.6675 0.5910
0.4134 0.3764 0.2927 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.78596652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12283935
PAW double counting = 34952.18920144 -34282.71199122
entropy T*S EENTRO = -0.04045255
eigenvalues EBANDS = -2596.11292221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27473523 eV
energy without entropy = -443.23428269 energy(sigma->0) = -443.26125105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3668169E-02 (-0.4508619E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1736589 magnetization
Broyden mixing:
rms(total) = 0.52754E-01 rms(broyden)= 0.52423E-01
rms(prec ) = 0.57696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
2.5969 2.1461 2.1461 1.0038 1.0038 0.9718 0.9718 0.6630 0.6630 0.7029
0.7029 0.4089 0.2926 0.3716 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.56444235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12364787
PAW double counting = 34957.12769763 -34287.64918061
entropy T*S EENTRO = -0.04682490
eigenvalues EBANDS = -2596.33385752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27840340 eV
energy without entropy = -443.23157850 energy(sigma->0) = -443.26279510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1131922E-02 (-0.8769170E-03)
number of electron 325.9999781 magnetization
augmentation part 9.1303629 magnetization
Broyden mixing:
rms(total) = 0.66800E-01 rms(broyden)= 0.65754E-01
rms(prec ) = 0.71801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0125
2.7369 2.2974 2.2974 1.1244 0.9847 0.9847 0.6671 0.6671 0.8649 0.8649
0.7267 0.7267 0.4113 0.2926 0.3745 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.14590690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14306650
PAW double counting = 34977.77192987 -34308.30430225
entropy T*S EENTRO = -0.03041408
eigenvalues EBANDS = -2596.77846495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27953533 eV
energy without entropy = -443.24912125 energy(sigma->0) = -443.26939730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3256183E-03 (-0.1432363E-03)
number of electron 325.9999781 magnetization
augmentation part 9.1399676 magnetization
Broyden mixing:
rms(total) = 0.37280E-01 rms(broyden)= 0.37267E-01
rms(prec ) = 0.40711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
2.8393 2.4677 2.4677 1.1935 1.1935 1.1672 0.8502 0.8502 0.6679 0.6679
0.7079 0.7079 0.7016 0.4105 0.2926 0.3737 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.17303171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15637906
PAW double counting = 34989.01293849 -34319.55456961
entropy T*S EENTRO = -0.03507298
eigenvalues EBANDS = -2596.75106068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27986094 eV
energy without entropy = -443.24478796 energy(sigma->0) = -443.26816995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2255212E-02 (-0.7315926E-04)
number of electron 325.9999782 magnetization
augmentation part 9.1513199 magnetization
Broyden mixing:
rms(total) = 0.97165E-02 rms(broyden)= 0.91333E-02
rms(prec ) = 0.10046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
4.0649 2.4977 2.3380 1.5439 1.5439 1.0287 0.8703 0.8703 0.6659 0.6659
0.7447 0.7447 0.7800 0.7057 0.4107 0.2926 0.3738 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.15178014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15786056
PAW double counting = 34991.79815831 -34322.34393791
entropy T*S EENTRO = -0.03925539
eigenvalues EBANDS = -2596.76771807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28211616 eV
energy without entropy = -443.24286076 energy(sigma->0) = -443.26903102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3433893E-02 (-0.1588194E-03)
number of electron 325.9999782 magnetization
augmentation part 9.1717658 magnetization
Broyden mixing:
rms(total) = 0.41114E-01 rms(broyden)= 0.40719E-01
rms(prec ) = 0.44958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
4.2717 2.4920 2.0142 2.0142 1.5589 0.6663 0.6663 0.8795 0.8795 0.9827
0.9827 0.8478 0.8478 0.7128 0.7128 0.4107 0.2926 0.3739 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37034.10397879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15152764
PAW double counting = 34985.95622498 -34316.50075502
entropy T*S EENTRO = -0.04549161
eigenvalues EBANDS = -2596.80763373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28555005 eV
energy without entropy = -443.24005844 energy(sigma->0) = -443.27038618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8292858E-03 (-0.4202327E-04)
number of electron 325.9999782 magnetization
augmentation part 9.1630754 magnetization
Broyden mixing:
rms(total) = 0.18959E-01 rms(broyden)= 0.18916E-01
rms(prec ) = 0.20827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
4.8659 2.4320 2.1852 2.1852 1.4693 1.1453 1.1453 0.8792 0.8792 0.6662
0.6662 0.8393 0.8393 0.8495 0.7106 0.7106 0.4107 0.2926 0.3739 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37033.97136742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15189082
PAW double counting = 34983.68805651 -34314.23242106
entropy T*S EENTRO = -0.04299012
eigenvalues EBANDS = -2596.94244598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28472076 eV
energy without entropy = -443.24173064 energy(sigma->0) = -443.27039072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7633286E-03 (-0.2872485E-04)
number of electron 325.9999782 magnetization
augmentation part 9.1549405 magnetization
Broyden mixing:
rms(total) = 0.31766E-02 rms(broyden)= 0.20814E-02
rms(prec ) = 0.22606E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
5.0745 2.7200 2.3195 2.3195 1.4880 1.1068 1.1068 0.8917 0.8917 0.6662
0.6662 0.9196 0.9196 0.8714 0.7458 0.7458 0.7086 0.4107 0.2926 0.3739
0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37033.84005802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15269762
PAW double counting = 34985.32725947 -34315.87240824
entropy T*S EENTRO = -0.04025066
eigenvalues EBANDS = -2597.07728075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28548409 eV
energy without entropy = -443.24523343 energy(sigma->0) = -443.27206721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.5545366E-03 (-0.3719101E-05)
number of electron 325.9999782 magnetization
augmentation part 9.1566463 magnetization
Broyden mixing:
rms(total) = 0.30490E-02 rms(broyden)= 0.30484E-02
rms(prec ) = 0.34098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
5.8336 2.8680 2.3058 2.3058 1.4186 1.4186 1.1331 1.0309 1.0309 0.9166
0.9166 0.6662 0.6662 0.7905 0.7905 0.8510 0.7499 0.7499 0.4107 0.2926
0.3739 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37033.78906022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14873348
PAW double counting = 34982.56153197 -34313.10490735
entropy T*S EENTRO = -0.04080036
eigenvalues EBANDS = -2597.12609262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28603863 eV
energy without entropy = -443.24523827 energy(sigma->0) = -443.27243851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1589828E-03 (-0.2638305E-05)
number of electron 325.9999782 magnetization
augmentation part 9.1566321 magnetization
Broyden mixing:
rms(total) = 0.30394E-02 rms(broyden)= 0.30391E-02
rms(prec ) = 0.33254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
6.1918 2.7890 2.4070 2.4070 1.6047 1.6047 1.1098 1.1098 0.9467 0.9467
0.8974 0.8974 0.6662 0.6662 0.8309 0.8309 0.7251 0.7251 0.6864 0.2926
0.4107 0.3739 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37033.73364479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14781636
PAW double counting = 34981.54183797 -34312.08408656
entropy T*S EENTRO = -0.04083109
eigenvalues EBANDS = -2597.18184599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28619761 eV
energy without entropy = -443.24536652 energy(sigma->0) = -443.27258725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3354616E-04 (-0.1128672E-05)
number of electron 325.9999782 magnetization
augmentation part 9.1548112 magnetization
Broyden mixing:
rms(total) = 0.18591E-02 rms(broyden)= 0.17871E-02
rms(prec ) = 0.19339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
6.5800 3.1206 2.3959 2.1604 2.1604 1.7301 1.1335 1.1335 0.6662 0.6662
0.9104 0.9104 1.0796 1.0796 0.9451 0.8283 0.8283 0.7480 0.7480 0.7154
0.4107 0.2926 0.3739 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37033.71061305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14871614
PAW double counting = 34982.62534606 -34313.16819423
entropy T*S EENTRO = -0.04008442
eigenvalues EBANDS = -2597.20595815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28623116 eV
energy without entropy = -443.24614674 energy(sigma->0) = -443.27286968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5573232E-04 (-0.7969278E-06)
number of electron 325.9999782 magnetization
augmentation part 9.1546938 magnetization
Broyden mixing:
rms(total) = 0.16092E-02 rms(broyden)= 0.16063E-02
rms(prec ) = 0.17682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
6.9247 3.0956 2.5143 2.2319 2.2319 1.4684 1.1270 1.1270 1.0452 1.0452
0.9289 0.9289 0.6662 0.6662 1.1176 0.8202 0.8202 0.8034 0.7421 0.7421
0.7131 0.2926 0.4107 0.3739 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37033.69451470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14906668
PAW double counting = 34982.71415610 -34313.25734778
entropy T*S EENTRO = -0.04008803
eigenvalues EBANDS = -2597.22211564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28628689 eV
energy without entropy = -443.24619886 energy(sigma->0) = -443.27292421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8662479E-05 (-0.2057631E-06)
number of electron 325.9999782 magnetization
augmentation part 9.1546938 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22346.18268227
-Hartree energ DENC = -37033.69978049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14901168
PAW double counting = 34982.67070307 -34313.21391505
entropy T*S EENTRO = -0.04027476
eigenvalues EBANDS = -2597.21659649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28629555 eV
energy without entropy = -443.24602079 energy(sigma->0) = -443.27287063
--------------------------------------------------------------------------------------------------------
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 -89.8355 2 -89.8677 3 -89.8356 4 -89.8384 5 -89.9690
6 -89.9682 7 -89.6964 8 -90.1765 9 -89.7093 10 -90.1688
11 -90.2890 12 -89.8080 13 -89.8442 14 -89.8141 15 -89.8892
16 -89.9767 17 -89.9518 18 -89.8257 19 -90.1640 20 -89.8125
21 -90.1724 22 -89.8342 23 -89.8740 24 -89.8350 25 -89.8295
26 -90.0685 27 -89.9769 28 -89.6825 29 -90.1780 30 -89.7030
31 -90.1709 32 -89.8096 33 -89.8452 34 -89.8137 35 -89.8878
36 -89.9612 37 -90.1115 38 -89.8492 39 -90.1636 40 -89.8565
41 -90.1744 42 -90.2514 43 -76.6769 44 -76.7853 45 -76.9489
46 -76.9529 47 -76.7198 48 -76.6631 49 -76.9517 50 -76.9490
51 -76.5203 52 -76.7840 53 -76.9464 54 -76.9511 55 -76.7432
56 -76.5857 57 -76.9524 58 -76.9465 59 -39.9870 60 -40.2520
61 -40.2849 62 -39.9078 63 -39.9900 64 -40.2813 65 -40.2542
66 -40.3299 67 -39.9368 68 -40.2592 69 -40.2806 70 -39.8870
71 -40.2831 72 -40.2510 73 -36.8327 74 -67.8792 75 -80.6729
76 -80.3754 77 -80.3485 78 -80.6044 79 -78.5025 80 -78.3413
E-fermi : -0.8803 XC(G=0): -5.5501 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9946 2.00000
2 -24.9685 2.00000
3 -24.3786 2.00000
4 -24.3329 2.00000
5 -21.9851 2.00000
6 -21.6898 2.00000
7 -21.6466 2.00000
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14 -20.9529 2.00000
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17 -20.7364 2.00000
18 -20.7193 2.00000
19 -20.6581 2.00000
20 -20.6013 2.00000
21 -20.4716 2.00000
22 -20.4114 2.00000
23 -15.6027 2.00000
24 -12.3518 2.00000
25 -11.6722 2.00000
26 -11.3541 2.00000
27 -11.2784 2.00000
28 -10.9369 2.00000
29 -10.9209 2.00000
30 -10.7248 2.00000
31 -10.5993 2.00000
32 -10.4409 2.00000
33 -10.4205 2.00000
34 -10.3126 2.00000
35 -10.2897 2.00000
36 -10.2044 2.00000
37 -10.1834 2.00000
38 -10.0795 2.00000
39 -10.0346 2.00000
40 -10.0184 2.00000
41 -9.6907 2.00000
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49 -9.0719 2.00000
50 -8.8454 2.00000
51 -8.8377 2.00000
52 -8.6807 2.00000
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55 -8.3032 2.00000
56 -8.0934 2.00000
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63 -7.5709 2.00000
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66 -7.0361 2.00000
67 -6.9876 2.00000
68 -6.9222 2.00000
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70 -6.8665 2.00000
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72 -6.8023 2.00000
73 -6.7320 2.00000
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78 -6.3232 2.00000
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81 -5.9238 2.00000
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86 -5.6359 2.00000
87 -5.5929 2.00000
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96 -4.9792 2.00000
97 -4.9767 2.00000
98 -4.9369 2.00000
99 -4.8740 2.00000
100 -4.7773 2.00000
101 -4.7557 2.00000
102 -4.7371 2.00000
103 -4.6841 2.00000
104 -4.6817 2.00000
105 -4.6304 2.00000
106 -4.6196 2.00000
107 -4.6059 2.00000
108 -4.5618 2.00000
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111 -4.4458 2.00000
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115 -4.3533 2.00000
116 -4.2487 2.00000
117 -4.1903 2.00000
118 -4.1613 2.00000
119 -4.1069 2.00000
120 -4.1014 2.00000
121 -4.0560 2.00000
122 -4.0360 2.00000
123 -4.0134 2.00000
124 -3.7673 2.00000
125 -3.7147 2.00000
126 -3.7050 2.00000
127 -3.6890 2.00000
128 -3.6062 2.00000
129 -3.5235 2.00000
130 -3.4919 2.00000
131 -3.4653 2.00000
132 -3.4492 2.00000
133 -3.4378 2.00000
134 -3.1864 2.00000
135 -3.1462 2.00000
136 -2.6799 2.00000
137 -2.6312 2.00000
138 -2.6126 2.00000
139 -2.5462 2.00000
140 -2.4584 2.00000
141 -2.4394 2.00000
142 -2.3289 2.00000
143 -2.3204 2.00000
144 -2.3061 2.00000
145 -2.2997 2.00000
146 -2.2871 2.00000
147 -2.2323 2.00000
148 -2.2249 2.00000
149 -2.2113 2.00000
150 -2.1491 2.00000
151 -2.0844 2.00000
152 -2.0377 2.00000
153 -1.9543 2.00000
154 -1.9361 2.00000
155 -1.8018 2.00000
156 -1.7338 2.00000
157 -1.6350 2.00000
158 -1.6184 2.00000
159 -1.4317 2.00068
160 -1.1791 2.05584
161 -1.0379 1.97399
162 -0.9511 1.55984
163 -0.8480 0.73075
164 -0.6413 -0.07062
165 0.3140 -0.00000
166 0.6426 -0.00000
167 0.6511 -0.00000
168 0.7140 -0.00000
169 0.7180 -0.00000
170 0.7205 -0.00000
171 0.8925 -0.00000
172 0.9200 -0.00000
173 0.9674 -0.00000
174 1.0033 -0.00000
175 1.0684 -0.00000
176 1.2205 -0.00000
177 1.2378 -0.00000
178 1.3814 -0.00000
179 1.5553 -0.00000
180 1.6054 -0.00000
181 1.7135 -0.00000
182 1.7175 -0.00000
183 2.0792 -0.00000
184 2.0896 -0.00000
185 2.1530 -0.00000
186 2.2314 -0.00000
187 2.2539 -0.00000
188 2.2842 -0.00000
189 2.4106 -0.00000
190 2.4447 -0.00000
191 2.4715 -0.00000
192 2.4929 -0.00000
193 2.5341 -0.00000
194 2.5564 -0.00000
195 2.5752 -0.00000
196 2.8183 -0.00000
197 2.8258 -0.00000
198 2.9003 -0.00000
199 2.9968 -0.00000
200 3.1723 -0.00000
201 3.1960 -0.00000
202 3.1986 -0.00000
203 3.2099 -0.00000
204 3.2172 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9884 2.00000
2 -24.9733 2.00000
3 -24.3783 2.00000
4 -24.3322 2.00000
5 -21.9848 2.00000
6 -21.5325 2.00000
7 -21.5311 2.00000
8 -21.4995 2.00000
9 -21.4980 2.00000
10 -21.4086 2.00000
11 -21.3941 2.00000
12 -20.8521 2.00000
13 -20.8399 2.00000
14 -20.8379 2.00000
15 -20.7996 2.00000
16 -20.7974 2.00000
17 -20.7885 2.00000
18 -20.7312 2.00000
19 -20.6117 2.00000
20 -20.5782 2.00000
21 -20.5560 2.00000
22 -20.4706 2.00000
23 -15.6020 2.00000
24 -11.8240 2.00000
25 -11.8178 2.00000
26 -11.2015 2.00000
27 -11.1845 2.00000
28 -10.9707 2.00000
29 -10.9315 2.00000
30 -10.8183 2.00000
31 -10.8112 2.00000
32 -10.7222 2.00000
33 -10.6303 2.00000
34 -10.5469 2.00000
35 -10.5183 2.00000
36 -10.3298 2.00000
37 -10.2902 2.00000
38 -10.2864 2.00000
39 -10.2514 2.00000
40 -9.7269 2.00000
41 -9.7059 2.00000
42 -9.6629 2.00000
43 -9.5714 2.00000
44 -9.5640 2.00000
45 -9.4622 2.00000
46 -9.4043 2.00000
47 -9.3732 2.00000
48 -9.3703 2.00000
49 -9.3250 2.00000
50 -8.6684 2.00000
51 -8.6614 2.00000
52 -8.6117 2.00000
53 -8.4486 2.00000
54 -8.4359 2.00000
55 -8.3602 2.00000
56 -8.2422 2.00000
57 -8.0478 2.00000
58 -7.8468 2.00000
59 -7.7528 2.00000
60 -7.5287 2.00000
61 -7.5194 2.00000
62 -7.4585 2.00000
63 -7.4268 2.00000
64 -7.3256 2.00000
65 -7.2595 2.00000
66 -6.9409 2.00000
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68 -6.8578 2.00000
69 -6.7581 2.00000
70 -6.6580 2.00000
71 -6.6517 2.00000
72 -6.5808 2.00000
73 -6.4571 2.00000
74 -6.4365 2.00000
75 -6.3433 2.00000
76 -6.0557 2.00000
77 -6.0192 2.00000
78 -5.9441 2.00000
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80 -5.8558 2.00000
81 -5.8109 2.00000
82 -5.7922 2.00000
83 -5.6247 2.00000
84 -5.6020 2.00000
85 -5.5506 2.00000
86 -5.5209 2.00000
87 -5.4576 2.00000
88 -5.4305 2.00000
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90 -5.3582 2.00000
91 -5.3497 2.00000
92 -5.3266 2.00000
93 -5.2517 2.00000
94 -5.1810 2.00000
95 -5.1494 2.00000
96 -5.1040 2.00000
97 -4.9997 2.00000
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99 -4.9727 2.00000
100 -4.9382 2.00000
101 -4.8826 2.00000
102 -4.8665 2.00000
103 -4.8431 2.00000
104 -4.7562 2.00000
105 -4.7089 2.00000
106 -4.6526 2.00000
107 -4.6071 2.00000
108 -4.5927 2.00000
109 -4.5453 2.00000
110 -4.5048 2.00000
111 -4.4783 2.00000
112 -4.4349 2.00000
113 -4.3967 2.00000
114 -4.3745 2.00000
115 -4.3182 2.00000
116 -4.2835 2.00000
117 -4.2676 2.00000
118 -4.2160 2.00000
119 -4.1978 2.00000
120 -4.1452 2.00000
121 -4.0495 2.00000
122 -4.0439 2.00000
123 -3.9595 2.00000
124 -3.9157 2.00000
125 -3.8955 2.00000
126 -3.8688 2.00000
127 -3.8127 2.00000
128 -3.8038 2.00000
129 -3.6690 2.00000
130 -3.6392 2.00000
131 -3.4282 2.00000
132 -3.4057 2.00000
133 -3.3421 2.00000
134 -3.3242 2.00000
135 -3.2482 2.00000
136 -3.2395 2.00000
137 -3.0838 2.00000
138 -3.0744 2.00000
139 -3.0649 2.00000
140 -3.0139 2.00000
141 -2.8929 2.00000
142 -2.8611 2.00000
143 -2.6808 2.00000
144 -2.6442 2.00000
145 -2.6232 2.00000
146 -2.4465 2.00000
147 -2.3275 2.00000
148 -2.3165 2.00000
149 -2.3107 2.00000
150 -2.2110 2.00000
151 -2.1969 2.00000
152 -2.1565 2.00000
153 -2.1305 2.00000
154 -2.0269 2.00000
155 -2.0223 2.00000
156 -1.9093 2.00000
157 -1.8799 2.00000
158 -1.8406 2.00000
159 -1.8197 2.00000
160 -1.6889 2.00000
161 -1.6749 2.00000
162 -1.6159 2.00000
163 -1.0409 1.98177
164 -0.8468 0.72070
165 0.3896 -0.00000
166 0.3963 -0.00000
167 0.8560 -0.00000
168 0.8585 -0.00000
169 1.5632 -0.00000
170 1.5823 -0.00000
171 1.6251 -0.00000
172 1.6336 -0.00000
173 1.6495 -0.00000
174 1.6669 -0.00000
175 1.8064 -0.00000
176 1.8137 -0.00000
177 1.9971 -0.00000
178 2.0120 -0.00000
179 2.2106 -0.00000
180 2.2236 -0.00000
181 2.2739 -0.00000
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183 2.3730 -0.00000
184 2.3836 -0.00000
185 2.4011 -0.00000
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188 2.4283 -0.00000
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192 2.6832 -0.00000
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199 3.5081 -0.00000
200 3.5090 -0.00000
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202 3.5415 -0.00000
203 3.6276 -0.00000
204 3.6608 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9942 2.00000
2 -24.9678 2.00000
3 -24.3783 2.00000
4 -24.3326 2.00000
5 -21.9847 2.00000
6 -21.6728 2.00000
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11 -21.1563 2.00000
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20 -20.5969 2.00000
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25 -12.0729 2.00000
26 -11.4574 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28230.35974-33649.51534 27765.27254 72.91348 -62.47295 -67.45641
Hartree 32669.48034-27370.72154 31735.02299 58.34086 -57.44196 -46.73611
E(xc) -1327.68809 -1329.11038 -1327.13040 0.14802 -0.09144 -0.16206
Local -65155.74637 56749.77512-63728.94966 -146.17263 126.73030 100.53971
n-local 894.58490 912.80662 911.19840 -3.69601 2.43601 2.11677
augment -24.25224 -19.86023 -25.34975 2.21635 -1.85114 3.26657
Kinetic 4564.88591 4543.08013 4506.93016 18.21451 -9.75261 6.02867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8191433 -18.9889626 -18.4490715 1.9645938 -2.4437855 -2.4028531
in kB -2.9092599 -14.4649789 -14.0537129 1.4965434 -1.8615712 -1.8303906
external PRESSURE = -10.4759839 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.258E+02 0.620E+03 0.502E+02 -.494E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.617E+01 0.961E-05 -.153E-03 -.391E-04
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.650E+01 -.794E-05 -.143E-02 -.743E-03
-.448E+02 -.451E+03 0.629E+01 0.668E+02 0.473E+03 -.129E+02 -.220E+02 -.215E+02 0.660E+01 -.298E-03 0.111E-02 -.999E-03
-.275E+00 -.205E+03 -.123E+02 -.199E+01 0.202E+03 -.463E+01 0.231E+01 0.375E+01 0.169E+02 0.436E-03 0.202E-02 0.324E-03
0.260E+02 0.622E+03 0.506E+02 -.497E+02 -.643E+03 -.571E+02 0.237E+02 0.211E+02 0.647E+01 -.790E-06 -.182E-02 -.211E-04
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.639E+03 0.564E+02 0.236E+02 0.208E+02 -.599E+01 0.207E-04 -.603E-03 0.782E-03
0.405E+02 -.861E+02 0.310E+02 -.456E+02 0.870E+02 -.354E+02 0.512E+01 -.920E+00 0.449E+01 0.220E-03 0.271E-03 0.661E-04
-.411E+02 0.109E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.814E+00 -.466E+01 -.184E-04 -.387E-04 0.362E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.864E+00 0.470E+01 0.368E-05 -.269E-03 -.975E-04
0.410E+02 -.851E+02 -.291E+02 -.461E+02 0.862E+02 0.335E+02 0.505E+01 -.104E+01 -.445E+01 -.158E-03 0.298E-03 0.733E-04
0.337E+02 -.122E+03 -.285E+01 -.362E+02 0.125E+03 0.178E+01 0.377E+01 -.503E+01 0.191E+01 -.355E-03 0.865E-03 -.249E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.846E+00 -.471E+01 -.116E-04 -.288E-03 -.666E-04
-.412E+02 0.108E+03 0.304E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.851E+00 0.465E+01 -.409E-08 -.642E-04 0.104E-03
-.381E+02 -.117E+03 0.183E+02 0.438E+02 0.123E+03 -.182E+02 -.571E+01 -.571E+01 -.209E+00 -.116E-03 0.594E-03 0.231E-03
0.380E+02 -.829E+02 0.288E+02 -.432E+02 0.839E+02 -.331E+02 0.519E+01 -.982E+00 0.434E+01 0.203E-03 0.370E-03 0.410E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.819E+00 -.468E+01 0.226E-05 -.498E-04 0.511E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.857E+00 0.470E+01 -.166E-04 -.270E-03 -.863E-04
0.340E+02 -.844E+02 -.330E+02 -.390E+02 0.854E+02 0.374E+02 0.497E+01 -.922E+00 -.441E+01 -.196E-03 0.279E-03 0.445E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.856E+00 -.470E+01 -.610E-05 -.294E-03 -.623E-04
-.411E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.828E+00 0.466E+01 -.735E-05 -.663E-04 0.100E-03
0.199E+02 -.117E+03 -.240E+02 -.201E+02 0.119E+03 0.240E+02 0.273E+00 -.364E+01 -.241E+00 0.473E-03 0.175E-02 -.580E-03
0.175E+02 -.472E+03 -.254E+02 -.182E+02 0.477E+03 0.256E+02 0.395E+00 -.512E+01 0.461E+00 0.835E-03 0.628E-02 -.105E-02
-.216E+03 -.748E+03 -.619E+02 0.257E+03 0.762E+03 0.556E+02 -.410E+02 -.141E+02 0.637E+01 0.354E-03 0.526E-02 -.165E-02
-.170E+02 -.761E+03 0.344E+03 0.199E+02 0.782E+03 -.387E+03 -.246E+01 -.212E+02 0.430E+02 0.122E-02 0.521E-02 0.200E-02
0.503E+02 -.779E+03 -.332E+03 -.609E+02 0.796E+03 0.375E+03 0.106E+02 -.173E+02 -.431E+02 -.619E-04 0.454E-02 -.113E-02
0.214E+03 -.736E+03 0.311E+02 -.253E+03 0.748E+03 -.231E+02 0.381E+02 -.126E+02 -.797E+01 -.755E-03 0.511E-02 0.103E-02
0.117E+03 -.807E+03 -.155E+03 -.120E+03 0.818E+03 0.159E+03 0.338E+01 -.118E+02 -.395E+01 0.440E-02 -.121E-02 -.489E-02
-.179E+03 -.768E+03 0.238E+03 0.185E+03 0.769E+03 -.244E+03 -.520E+01 -.305E+00 0.610E+01 -.918E-03 0.441E-02 0.250E-02
-----------------------------------------------------------------------------------------------
-.888E+02 0.236E+02 0.115E+02 -.568E-13 -.284E-11 -.853E-13 0.888E+02 -.237E+02 -.115E+02 0.556E-02 0.301E-01 -.386E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50024 7.77575 0.68379 -0.000951 -0.006076 -0.015235
6.50337 9.75367 4.81784 -0.003449 -0.001961 0.013165
0.75176 7.77413 2.09188 0.003153 -0.005375 0.013865
0.75473 9.70235 3.44575 -0.003733 0.002581 -0.009458
6.55597 13.70785 4.72467 0.022965 -0.091149 -0.071208
0.79125 13.60647 3.33172 0.003677 0.002882 -0.013682
6.50236 11.60552 0.71053 -0.002595 0.010098 -0.021896
6.47223 5.80383 4.79107 0.005117 -0.000393 0.012354
0.75920 11.60601 2.08937 0.001537 -0.001284 0.018101
0.72461 5.78689 3.40359 0.002054 -0.002720 -0.014894
2.66526 16.63330 5.66977 -0.554981 0.747849 0.249284
6.50073 7.79011 6.11650 0.005120 -0.000014 -0.011096
6.50734 9.71254 10.17568 -0.005686 0.006441 0.010840
0.75291 7.80048 7.51694 0.006096 -0.003268 0.026302
0.76159 9.77913 8.80348 -0.002825 -0.016357 -0.025131
6.51874 13.59647 10.29255 -0.059279 -0.035237 0.060269
0.76138 13.69633 8.91134 -0.215872 -1.671459 0.960053
6.51511 11.75221 6.09195 -0.006366 -0.015991 -0.024563
6.47216 5.78496 10.21699 0.005084 -0.002789 0.010372
0.76209 11.76835 7.50239 -0.017453 -0.061043 0.044084
0.72515 5.80740 8.83224 0.006332 0.002045 -0.020698
2.66741 7.77517 0.68447 0.001477 -0.004375 -0.014704
2.67410 9.74374 4.81289 0.000935 -0.000719 0.007271
4.58426 7.77539 2.09002 -0.000125 -0.001533 0.019253
4.59069 9.70453 3.44330 -0.000585 0.000059 -0.009178
2.71034 13.65141 4.70085 -0.000442 -0.022131 -0.082462
4.64044 13.64051 3.34943 0.022872 -0.107709 -0.056168
2.68336 11.60206 0.72046 0.011791 0.025083 -0.020605
2.64090 5.79930 4.79047 0.003985 -0.002327 0.008786
4.59944 11.62435 2.11016 -0.001366 -0.025929 0.016770
4.55671 5.78752 3.40197 0.001565 0.000181 -0.009967
2.66767 7.78414 6.11628 0.001997 -0.000221 -0.011420
2.67647 9.71286 10.17875 0.001599 0.006906 0.014268
4.58408 7.79425 7.51422 0.006796 -0.001640 0.018436
4.59194 9.76688 8.80400 -0.002644 0.000190 -0.013228
2.67661 13.59211 10.30714 -0.007568 -0.056816 0.056253
4.58352 13.66904 8.91488 -0.012576 0.011055 0.005119
2.68033 11.73038 6.09880 0.000478 -0.007387 -0.006383
2.64024 5.78466 10.21792 0.002791 -0.003143 0.009919
4.59864 11.75018 7.50000 -0.002563 0.010572 0.037533
4.55597 5.80421 8.83219 0.004793 -0.002834 -0.016091
4.60142 16.70734 8.02286 -0.209395 0.107339 -0.031680
2.68489 14.99137 5.65511 0.457946 0.212059 -0.128161
0.85862 14.93072 2.29370 -0.009724 -0.027128 0.008071
2.55690 4.50184 5.86561 0.005979 0.007291 0.002356
0.63997 4.47871 2.34136 0.001689 0.003720 -0.005165
2.76876 14.91352 0.50046 0.007861 -0.022323 -0.006048
0.89426 15.08060 8.18170 -1.103574 3.830846 -1.826958
2.55615 4.47855 0.44523 0.003945 0.005610 0.004126
0.64198 4.51975 7.74542 0.002682 -0.000751 -0.004493
6.51831 15.05714 5.66920 -0.011025 0.143405 0.123681
4.71337 14.92522 2.26874 -0.034496 0.032995 0.083970
6.38807 4.50875 5.86890 0.003913 0.007325 0.001471
4.47360 4.47931 2.33964 0.002370 0.007809 -0.002524
6.60554 14.92684 0.47846 0.017502 -0.021946 -0.016984
4.54161 15.06092 8.05133 0.046388 0.096841 -0.048338
6.38919 4.47911 0.44468 0.002055 0.007627 0.004811
4.47241 4.51541 7.74705 0.003268 0.001124 -0.004234
0.09290 15.03003 1.64226 0.004380 0.004183 0.007520
7.14857 4.42552 6.52140 -0.000254 -0.007164 -0.003375
1.39841 4.38935 1.68916 -0.000099 -0.005915 0.002809
2.00557 15.02966 1.15354 0.001655 0.007919 -0.001999
0.26626 15.85508 7.88800 1.299636 -1.920021 0.837316
7.14681 4.39210 1.09849 -0.000061 -0.007756 -0.005587
1.40343 4.43115 7.09484 -0.002094 -0.007683 0.004382
7.23086 15.73103 5.67550 0.011456 0.026258 -0.120590
3.93293 15.03384 1.63527 -0.005753 0.011161 -0.001754
3.31633 4.41817 6.51890 0.001386 -0.006974 -0.003891
5.23146 4.39092 1.68637 -0.001029 -0.005803 0.005483
5.84244 15.02845 1.13770 -0.001853 0.021461 -0.010634
3.31499 4.39024 1.09723 -0.001710 -0.006504 -0.003007
5.23344 4.43009 7.09541 -0.000222 -0.008910 0.004237
3.48138 18.55380 6.95480 0.084630 -1.957175 -0.230771
3.57162 17.36849 6.87356 -0.272884 0.383021 0.690954
6.15527 17.07767 7.81816 0.178972 -0.091866 0.015314
2.77237 17.24940 4.19564 0.440635 -0.418302 0.092592
4.26259 17.24119 9.49086 0.052195 -0.048091 0.040855
1.10355 16.92719 5.96403 -0.757111 -0.012083 0.103899
3.27325 20.06929 7.21073 0.313856 -0.483974 -0.386750
4.34929 19.29234 5.83521 0.245725 1.468316 -0.335134
-----------------------------------------------------------------------------------
total drift: -0.031692 0.003862 0.007210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2862955519 eV
energy without entropy= -443.2460207922 energy(sigma->0) = -443.27287063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.718
5 0.704 0.926 0.168 1.799
6 0.710 0.928 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.772
11 0.629 0.952 0.478 2.059
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.922 0.060 1.706
16 0.713 0.923 0.151 1.787
17 0.707 0.951 0.209 1.867
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.919 0.055 1.701
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.704 0.922 0.170 1.796
27 0.710 0.924 0.152 1.786
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.713 0.922 0.152 1.787
37 0.705 0.914 0.171 1.790
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.628 0.951 0.481 2.061
43 1.238 2.969 0.005 4.212
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.236 2.963 0.008 4.207
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.243 2.947 0.010 4.199
52 1.247 2.938 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.190
56 1.236 2.972 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.126 0.004 0.000 0.131
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.108 0.003 0.000 0.111
74 0.968 2.210 0.007 3.185
75 1.472 3.754 0.005 5.231
76 1.475 3.746 0.006 5.226
77 1.474 3.750 0.006 5.230
78 1.470 3.764 0.005 5.239
79 1.497 3.571 0.001 5.070
80 1.500 3.574 0.002 5.076
--------------------------------------------------
tot 61.77 110.40 5.05 177.22
total amount of memory used by VASP MPI-rank0 810237. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9222. 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): 842.025
User time (sec): 840.113
System time (sec): 1.912
Elapsed time (sec): 842.072
Maximum memory used (kb): 1597180.
Average memory used (kb): N/A
Minor page faults: 171146
Major page faults: 0
Voluntary context switches: 8948