iterations/neb0_image02_iter56_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 20:43:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.35
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 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 3 2.38 24 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.66 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 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 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.357 0.592 0.520- 11 1.63 26 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.121 0.598 0.748- 63 0.97 17 1.66
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 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 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 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.593 0.744- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.022 0.622 0.738- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 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 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.453 0.724 0.641- 74 1.04
74 0.459 0.683 0.639- 73 1.04 11 1.68 42 1.69
75 0.801 0.674 0.721- 42 1.61
76 0.376 0.681 0.393- 11 1.59
77 0.561 0.680 0.878- 42 1.60
78 0.131 0.669 0.542- 11 1.62
79 0.441 0.792 0.654- 80 1.64
80 0.574 0.783 0.538- 79 1.64
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)
0.848282970 0.306973430 0.063211110
0.848527670 0.385200590 0.444843200
0.098161450 0.306912450 0.193112730
0.098310520 0.383193110 0.317981380
0.854769850 0.540894770 0.435724580
0.102861840 0.537252880 0.307966150
0.850433780 0.458553350 0.064714690
0.844763730 0.229134730 0.442061330
0.099335890 0.458387040 0.193020640
0.094691570 0.228407220 0.314182900
0.336995940 0.656148540 0.525424250
0.848546000 0.307560480 0.564514530
0.849240700 0.383552980 0.939043690
0.098665760 0.307931920 0.693516240
0.099261820 0.386037600 0.812168420
0.850734410 0.537294230 0.948825550
0.100603100 0.541179560 0.823514380
0.850098260 0.464021880 0.562906710
0.844785260 0.228354200 0.942601240
0.098844520 0.464837450 0.693253450
0.094888430 0.229190950 0.814971260
0.348069860 0.306901680 0.063244320
0.348487820 0.385113210 0.444590450
0.598162130 0.306896410 0.192956000
0.598707090 0.383213540 0.317798100
0.354706030 0.538673830 0.432315340
0.606419670 0.537568470 0.307877400
0.349610860 0.458071600 0.066469380
0.344768310 0.229037300 0.441987670
0.601055610 0.458542360 0.192771390
0.594730850 0.228443880 0.314138560
0.348466060 0.307525600 0.564243180
0.348978140 0.383472990 0.939360580
0.598408390 0.307716240 0.693398560
0.599043440 0.385548600 0.812362850
0.348325790 0.536474740 0.951104360
0.597635820 0.538387460 0.825559880
0.348807950 0.463418890 0.563659110
0.344782620 0.228319680 0.942697580
0.599575260 0.463708810 0.692164830
0.594741420 0.229123830 0.814946000
0.599785600 0.657737910 0.743089830
0.356639540 0.592242860 0.519878240
0.111402980 0.589715950 0.212441780
0.333925890 0.177781410 0.541304650
0.083676310 0.176726520 0.216027560
0.361963520 0.588753970 0.046514630
0.120512200 0.597904240 0.748141280
0.333781780 0.176721080 0.041044470
0.083963870 0.178246560 0.714764110
0.848109750 0.594701310 0.522372750
0.613913560 0.589628000 0.211445680
0.833785270 0.177943780 0.541552160
0.583861670 0.176758890 0.215990130
0.861590770 0.589677610 0.044405850
0.593837800 0.593483840 0.743964380
0.833876630 0.176768750 0.040995230
0.583847590 0.178136680 0.714898330
0.011680110 0.593187330 0.152033020
0.933044690 0.174695710 0.601745680
0.182649330 0.173288760 0.155814580
0.262026880 0.593454150 0.106177550
0.022055990 0.621851330 0.738400040
0.932802500 0.173373890 0.101279320
0.183294620 0.174840350 0.654675700
0.941344280 0.621309870 0.518852030
0.512796180 0.593356160 0.152147990
0.433101920 0.174485320 0.601527130
0.682798900 0.173359030 0.155736200
0.761774370 0.593716420 0.104821860
0.432731660 0.173322500 0.101293290
0.683161940 0.174819070 0.654764720
0.453166240 0.723935800 0.641459850
0.459186670 0.682831970 0.638541840
0.800912790 0.673784840 0.720640420
0.375954360 0.680510380 0.392554130
0.560775760 0.680376690 0.878052720
0.131100130 0.668642410 0.542140040
0.440750690 0.792217010 0.653882180
0.574171250 0.782967470 0.537676080
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)
0.84828297 0.30697343 0.06321111
0.84852767 0.38520059 0.44484320
0.09816145 0.30691245 0.19311273
0.09831052 0.38319311 0.31798138
0.85476985 0.54089477 0.43572458
0.10286184 0.53725288 0.30796615
0.85043378 0.45855335 0.06471469
0.84476373 0.22913473 0.44206133
0.09933589 0.45838704 0.19302064
0.09469157 0.22840722 0.31418290
0.33699594 0.65614854 0.52542425
0.84854600 0.30756048 0.56451453
0.84924070 0.38355298 0.93904369
0.09866576 0.30793192 0.69351624
0.09926182 0.38603760 0.81216842
0.85073441 0.53729423 0.94882555
0.10060310 0.54117956 0.82351438
0.85009826 0.46402188 0.56290671
0.84478526 0.22835420 0.94260124
0.09884452 0.46483745 0.69325345
0.09488843 0.22919095 0.81497126
0.34806986 0.30690168 0.06324432
0.34848782 0.38511321 0.44459045
0.59816213 0.30689641 0.19295600
0.59870709 0.38321354 0.31779810
0.35470603 0.53867383 0.43231534
0.60641967 0.53756847 0.30787740
0.34961086 0.45807160 0.06646938
0.34476831 0.22903730 0.44198767
0.60105561 0.45854236 0.19277139
0.59473085 0.22844388 0.31413856
0.34846606 0.30752560 0.56424318
0.34897814 0.38347299 0.93936058
0.59840839 0.30771624 0.69339856
0.59904344 0.38554860 0.81236285
0.34832579 0.53647474 0.95110436
0.59763582 0.53838746 0.82555988
0.34880795 0.46341889 0.56365911
0.34478262 0.22831968 0.94269758
0.59957526 0.46370881 0.69216483
0.59474142 0.22912383 0.81494600
0.59978560 0.65773791 0.74308983
0.35663954 0.59224286 0.51987824
0.11140298 0.58971595 0.21244178
0.33392589 0.17778141 0.54130465
0.08367631 0.17672652 0.21602756
0.36196352 0.58875397 0.04651463
0.12051220 0.59790424 0.74814128
0.33378178 0.17672108 0.04104447
0.08396387 0.17824656 0.71476411
0.84810975 0.59470131 0.52237275
0.61391356 0.58962800 0.21144568
0.83378527 0.17794378 0.54155216
0.58386167 0.17675889 0.21599013
0.86159077 0.58967761 0.04440585
0.59383780 0.59348384 0.74396438
0.83387663 0.17676875 0.04099523
0.58384759 0.17813668 0.71489833
0.01168011 0.59318733 0.15203302
0.93304469 0.17469571 0.60174568
0.18264933 0.17328876 0.15581458
0.26202688 0.59345415 0.10617755
0.02205599 0.62185133 0.73840004
0.93280250 0.17337389 0.10127932
0.18329462 0.17484035 0.65467570
0.94134428 0.62130987 0.51885203
0.51279618 0.59335616 0.15214799
0.43310192 0.17448532 0.60152713
0.68279890 0.17335903 0.15573620
0.76177437 0.59371642 0.10482186
0.43273166 0.17332250 0.10129329
0.68316194 0.17481907 0.65476472
0.45316624 0.72393580 0.64145985
0.45918667 0.68283197 0.63854184
0.80091279 0.67378484 0.72064042
0.37595436 0.68051038 0.39255413
0.56077576 0.68037669 0.87805272
0.13110013 0.66864241 0.54214004
0.44075069 0.79221701 0.65388218
0.57417125 0.78296747 0.53767608
position of ions in cartesian coordinates (Angst):
6.50047723 7.77447048 0.68503523
6.50235239 9.75566718 4.82088142
0.75222101 7.77292609 2.09281286
0.75336335 9.70482534 3.44604689
6.55018684 13.69880912 4.72206056
0.78824057 13.60657389 3.33750924
6.51695910 11.61341385 0.70132992
6.47350894 5.80311200 4.79073357
0.76122086 11.60920185 2.09181486
0.72563097 5.78468694 3.40488177
2.58243359 16.61774915 5.69415921
6.50249285 7.78933823 6.11779074
6.50781641 9.71393948 10.17666062
0.75608559 7.79874539 7.51581581
0.76065325 9.77686547 8.80168033
6.51926286 13.60762113 10.28266918
0.77093162 13.70602177 8.92463945
6.51438798 11.75191094 6.10036637
6.47367393 5.78334414 10.21521471
0.75745544 11.77256623 7.51296788
0.72713953 5.80453584 8.83205544
2.66729414 7.77265333 0.68539514
2.67049701 9.75345418 4.81814230
4.58377622 7.77251986 2.09111434
4.58795230 9.70534276 3.44406064
2.71814778 13.64256115 4.68511374
4.64705457 13.61456658 3.33654743
2.67910298 11.60121296 0.72034595
2.64199404 5.80064447 4.78993530
4.60594924 11.61313552 2.08911367
4.55748198 5.78561539 3.40440125
2.67033026 7.78845485 6.11485004
2.67425438 9.71191364 10.18009484
4.58566333 7.79328304 7.51454048
4.59052979 9.76448095 8.80378742
2.66925536 13.58686656 10.30736524
4.57974305 13.63530849 8.94680707
2.67295020 11.73663949 6.10852033
2.64210370 5.78246988 10.21625878
4.59460517 11.74398206 7.50117023
4.55756298 5.80283594 8.83178169
4.59621703 16.65800186 8.05305769
2.73296446 14.99926112 5.63405566
0.85369218 14.93526409 2.30228680
2.55890749 4.50252755 5.86625923
0.64121993 4.47581119 2.34114683
2.77376265 14.91090080 0.50409114
0.92349704 15.14264236 8.10780157
2.55780316 4.47567342 0.44480959
0.64342353 4.51430803 7.74608450
6.49914983 15.06152432 5.66108931
4.70448100 14.93303665 2.29149181
6.38937990 4.50663976 5.86894156
4.47419036 4.47663100 2.34074120
6.60245623 14.93429309 0.48123774
4.55063845 15.03069043 8.06253542
6.39008000 4.47688072 0.44427597
4.47408247 4.51152519 7.74753908
0.08950585 15.02318096 1.64762137
7.15001476 4.42437849 6.52127439
1.39966008 4.38874579 1.68860312
2.00793818 15.02993849 1.15067372
0.16901726 15.74913115 8.00223322
7.14815884 4.39090181 1.09759032
1.40460500 4.42804167 7.09489078
7.21361535 15.73541803 5.62293435
3.92960841 15.02745678 1.64886733
3.31890332 4.41905011 6.51890590
5.23235625 4.39052547 1.68775369
5.83755317 15.03658080 1.13598175
3.31606598 4.38960030 1.09774172
5.23513826 4.42750273 7.09585551
3.47265821 18.33454286 6.95166717
3.51879337 17.29353904 6.92004394
6.13747480 17.06440961 7.80976760
2.88097586 17.23474199 4.25421117
4.29728073 17.23135613 9.51568562
1.00463341 16.93417140 5.87531257
3.37751661 20.06384644 7.08629119
4.39993171 19.82959074 5.82693547
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2348
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096784E+04 (-0.1159952E+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 = 22049.04751155
-Hartree energ DENC = -36232.16060471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78156931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02558504
eigenvalues EBANDS = -529.99755233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.78386174 eV
energy without entropy = 2096.75827671 energy(sigma->0) = 2096.77533340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.2236446E+04 (-0.2149331E+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 = 22049.04751155
-Hartree energ DENC = -36232.16060471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78156931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357687
eigenvalues EBANDS = -2766.42147566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.66206975 eV
energy without entropy = -139.66564662 energy(sigma->0) = -139.66326204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3221250E+03 (-0.3184540E+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 = 22049.04751155
-Hartree energ DENC = -36232.16060471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78156931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01353601
eigenvalues EBANDS = -3088.55644357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.78707852 eV
energy without entropy = -461.80061453 energy(sigma->0) = -461.79159052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1374381E+02 (-0.1346904E+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 = 22049.04751155
-Hartree energ DENC = -36232.16060471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78156931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02315364
eigenvalues EBANDS = -3102.26356621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.53089081 eV
energy without entropy = -475.50773717 energy(sigma->0) = -475.52317293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5086655E+00 (-0.5082506E+00)
number of electron 325.9999648 magnetization
augmentation part 12.3520994 magnetization
Broyden mixing:
rms(total) = 0.43404E+01 rms(broyden)= 0.43373E+01
rms(prec ) = 0.45465E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36232.16060471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78156931
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02530431
eigenvalues EBANDS = -3102.77008107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.03955634 eV
energy without entropy = -476.01425203 energy(sigma->0) = -476.03112157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1894300E+02 (-0.1966620E+02)
number of electron 325.9999693 magnetization
augmentation part 7.8796637 magnetization
Broyden mixing:
rms(total) = 0.41112E+01 rms(broyden)= 0.41093E+01
rms(prec ) = 0.45102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5394
0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36618.67095885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11755057
PAW double counting = 19961.30664671 -19292.93588647
entropy T*S EENTRO = 0.02012985
eigenvalues EBANDS = -2717.86342209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.09655453 eV
energy without entropy = -457.11668438 energy(sigma->0) = -457.10326448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.4966556E+01 (-0.4233444E+01)
number of electron 325.9999688 magnetization
augmentation part 9.6084172 magnetization
Broyden mixing:
rms(total) = 0.22020E+01 rms(broyden)= 0.21994E+01
rms(prec ) = 0.23432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
1.1616 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36657.59127530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52520680
PAW double counting = 23588.57034322 -22918.15695469
entropy T*S EENTRO = -0.02022577
eigenvalues EBANDS = -2674.38647852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.12999850 eV
energy without entropy = -452.10977273 energy(sigma->0) = -452.12325658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6793616E+01 (-0.9658210E+00)
number of electron 325.9999686 magnetization
augmentation part 9.2515586 magnetization
Broyden mixing:
rms(total) = 0.10539E+01 rms(broyden)= 0.10489E+01
rms(prec ) = 0.10884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
1.5194 0.9353 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36702.39088793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37282921
PAW double counting = 29103.18146557 -28433.72199794
entropy T*S EENTRO = -0.05780337
eigenvalues EBANDS = -2626.64937364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33638233 eV
energy without entropy = -445.27857896 energy(sigma->0) = -445.31711454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4345565E+00 (-0.5206161E+00)
number of electron 325.9999666 magnetization
augmentation part 8.9768403 magnetization
Broyden mixing:
rms(total) = 0.87679E+00 rms(broyden)= 0.87180E+00
rms(prec ) = 0.90677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
1.5872 0.3864 0.8872 0.7575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36730.54574433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.07751596
PAW double counting = 32927.33852855 -32258.25819582
entropy T*S EENTRO = 0.01703695
eigenvalues EBANDS = -2601.46035294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90182588 eV
energy without entropy = -444.91886283 energy(sigma->0) = -444.90750486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5333252E+00 (-0.2258544E+00)
number of electron 325.9999682 magnetization
augmentation part 9.1913942 magnetization
Broyden mixing:
rms(total) = 0.28833E+00 rms(broyden)= 0.28496E+00
rms(prec ) = 0.29975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0532
2.1766 1.0690 1.0690 0.3882 0.5633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36743.44791364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06356834
PAW double counting = 33754.79151663 -33085.53501911
entropy T*S EENTRO = -0.02894406
eigenvalues EBANDS = -2589.14109461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36850069 eV
energy without entropy = -444.33955663 energy(sigma->0) = -444.35885267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1154792E-02 (-0.2870842E-01)
number of electron 325.9999680 magnetization
augmentation part 9.1483884 magnetization
Broyden mixing:
rms(total) = 0.10776E+00 rms(broyden)= 0.10770E+00
rms(prec ) = 0.11352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
2.3838 1.5174 0.3884 0.8802 0.8802 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36759.85978337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92099299
PAW double counting = 35070.53415644 -34401.17468790
entropy T*S EENTRO = -0.01848648
eigenvalues EBANDS = -2574.70123291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36965548 eV
energy without entropy = -444.35116900 energy(sigma->0) = -444.36349332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5071031E-02 (-0.7590405E-02)
number of electron 325.9999680 magnetization
augmentation part 9.1776352 magnetization
Broyden mixing:
rms(total) = 0.10578E+00 rms(broyden)= 0.10515E+00
rms(prec ) = 0.11826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
2.2701 1.6530 0.9756 0.9756 0.3890 0.5937 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36763.27537768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27361736
PAW double counting = 35172.94093256 -34503.45061931
entropy T*S EENTRO = -0.02950335
eigenvalues EBANDS = -2571.76316184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37472651 eV
energy without entropy = -444.34522316 energy(sigma->0) = -444.36489206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2726689E-02 (-0.2695018E-02)
number of electron 325.9999679 magnetization
augmentation part 9.1045684 magnetization
Broyden mixing:
rms(total) = 0.89965E-01 rms(broyden)= 0.88640E-01
rms(prec ) = 0.95103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
2.3550 2.3550 0.9801 0.9801 0.6847 0.6847 0.3911 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36761.86954173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27075714
PAW double counting = 35093.01977674 -34423.52463995
entropy T*S EENTRO = -0.02411088
eigenvalues EBANDS = -2573.17362688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37199982 eV
energy without entropy = -444.34788894 energy(sigma->0) = -444.36396286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1523123E-03 (-0.1740560E-02)
number of electron 325.9999679 magnetization
augmentation part 9.1469273 magnetization
Broyden mixing:
rms(total) = 0.18970E-01 rms(broyden)= 0.18436E-01
rms(prec ) = 0.22073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
2.4059 2.4059 1.1844 1.0185 1.0185 0.7780 0.6293 0.3951 0.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36761.91488076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24406575
PAW double counting = 34931.62328408 -34262.04405044
entropy T*S EENTRO = -0.01850523
eigenvalues EBANDS = -2573.19145128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37215213 eV
energy without entropy = -444.35364690 energy(sigma->0) = -444.36598372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3551166E-02 (-0.3384285E-03)
number of electron 325.9999679 magnetization
augmentation part 9.1567536 magnetization
Broyden mixing:
rms(total) = 0.24825E-01 rms(broyden)= 0.24756E-01
rms(prec ) = 0.28385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.6406 1.9507 1.9507 0.9960 0.9960 0.8794 0.7943 0.6297 0.3929 0.4221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36763.08244426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31578256
PAW double counting = 34915.91200066 -34246.33123864
entropy T*S EENTRO = -0.01874702
eigenvalues EBANDS = -2572.10044236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37570330 eV
energy without entropy = -444.35695628 energy(sigma->0) = -444.36945429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1762950E-02 (-0.1179938E-03)
number of electron 325.9999679 magnetization
augmentation part 9.1432674 magnetization
Broyden mixing:
rms(total) = 0.64168E-02 rms(broyden)= 0.60377E-02
rms(prec ) = 0.84346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
2.8974 2.3779 2.0645 0.9760 0.9760 0.9328 0.9328 0.7978 0.6307 0.3925
0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36763.94883326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37411929
PAW double counting = 34926.85892328 -34257.28947883
entropy T*S EENTRO = -0.01906483
eigenvalues EBANDS = -2571.28251765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37746625 eV
energy without entropy = -444.35840141 energy(sigma->0) = -444.37111130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2792850E-02 (-0.5742028E-04)
number of electron 325.9999679 magnetization
augmentation part 9.1394053 magnetization
Broyden mixing:
rms(total) = 0.11498E-01 rms(broyden)= 0.11423E-01
rms(prec ) = 0.12750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
3.1304 2.2942 2.2942 0.9721 0.9721 1.0613 0.9109 0.8913 0.8913 0.6273
0.3926 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36764.38278860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38362069
PAW double counting = 34908.35664120 -34238.78730717
entropy T*S EENTRO = -0.01961547
eigenvalues EBANDS = -2570.86019551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38025910 eV
energy without entropy = -444.36064363 energy(sigma->0) = -444.37372061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1971121E-02 (-0.4244261E-04)
number of electron 325.9999679 magnetization
augmentation part 9.1453864 magnetization
Broyden mixing:
rms(total) = 0.27967E-02 rms(broyden)= 0.26828E-02
rms(prec ) = 0.38135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
3.4296 2.3842 2.3842 0.9768 0.9768 1.1142 1.1142 0.9328 0.9328 0.7943
0.6296 0.3926 0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36764.72750649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37980128
PAW double counting = 34903.08454993 -34233.51227360
entropy T*S EENTRO = -0.01896818
eigenvalues EBANDS = -2570.51721890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38223022 eV
energy without entropy = -444.36326204 energy(sigma->0) = -444.37590749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1606689E-02 (-0.2150256E-04)
number of electron 325.9999679 magnetization
augmentation part 9.1450111 magnetization
Broyden mixing:
rms(total) = 0.21758E-02 rms(broyden)= 0.21681E-02
rms(prec ) = 0.26457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
4.5194 2.6849 2.4379 1.8819 0.9779 0.9779 1.0033 1.0033 1.0137 0.8012
0.8012 0.6284 0.3926 0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36765.02643648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38548207
PAW double counting = 34908.93608781 -34239.36444861
entropy T*S EENTRO = -0.01914039
eigenvalues EBANDS = -2570.22476706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38383691 eV
energy without entropy = -444.36469652 energy(sigma->0) = -444.37745678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1087596E-02 (-0.1405393E-04)
number of electron 325.9999679 magnetization
augmentation part 9.1457856 magnetization
Broyden mixing:
rms(total) = 0.20630E-02 rms(broyden)= 0.20538E-02
rms(prec ) = 0.23334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
5.4944 2.8358 2.4038 1.9312 1.1772 1.1772 0.9946 0.9946 1.0074 1.0074
0.7972 0.7972 0.6283 0.3926 0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36765.26947316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38509570
PAW double counting = 34914.30492757 -34244.73298909
entropy T*S EENTRO = -0.01901311
eigenvalues EBANDS = -2569.98285818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38492451 eV
energy without entropy = -444.36591139 energy(sigma->0) = -444.37858680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2988518E-03 (-0.2674575E-05)
number of electron 325.9999679 magnetization
augmentation part 9.1455628 magnetization
Broyden mixing:
rms(total) = 0.15938E-02 rms(broyden)= 0.15938E-02
rms(prec ) = 0.17665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
6.0582 2.9144 2.2961 2.2961 1.3330 1.3330 0.9811 0.9811 1.0056 1.0056
0.3926 0.4255 0.6284 0.9121 0.8034 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36765.36240990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38538383
PAW double counting = 34914.89160728 -34245.31978190
entropy T*S EENTRO = -0.01904068
eigenvalues EBANDS = -2569.89036773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38522336 eV
energy without entropy = -444.36618268 energy(sigma->0) = -444.37887646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1628070E-03 (-0.1297033E-05)
number of electron 325.9999679 magnetization
augmentation part 9.1449709 magnetization
Broyden mixing:
rms(total) = 0.54710E-03 rms(broyden)= 0.53579E-03
rms(prec ) = 0.60351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
6.6610 3.0410 2.5191 2.1051 1.7843 1.2608 1.2608 0.9949 0.9949 0.3926
0.4255 0.9926 0.9926 0.6284 0.9380 0.8050 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36765.40651419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38519263
PAW double counting = 34914.91274771 -34245.34074305
entropy T*S EENTRO = -0.01910277
eigenvalues EBANDS = -2569.84635225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38538616 eV
energy without entropy = -444.36628340 energy(sigma->0) = -444.37901858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.7285017E-04 (-0.5130438E-06)
number of electron 325.9999679 magnetization
augmentation part 9.1447643 magnetization
Broyden mixing:
rms(total) = 0.31588E-03 rms(broyden)= 0.31278E-03
rms(prec ) = 0.35395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
6.9406 3.1725 2.5416 2.5416 1.8987 1.3086 1.3086 0.9793 0.9793 0.3926
0.4255 1.0310 1.0310 0.6284 1.0239 0.9432 0.8039 0.8039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36765.44400333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38599630
PAW double counting = 34915.62772667 -34246.05596008
entropy T*S EENTRO = -0.01911509
eigenvalues EBANDS = -2569.80948923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38545901 eV
energy without entropy = -444.36634392 energy(sigma->0) = -444.37908732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4161836E-04 (-0.3859529E-06)
number of electron 325.9999679 magnetization
augmentation part 9.1447822 magnetization
Broyden mixing:
rms(total) = 0.30894E-03 rms(broyden)= 0.30877E-03
rms(prec ) = 0.33312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
7.2498 3.2396 2.6430 2.6430 1.9284 1.1721 1.1721 1.2851 1.2851 0.9962
0.9962 0.3926 0.4255 0.9753 0.9753 0.6284 0.8076 0.8076 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36765.44550409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38504524
PAW double counting = 34914.31369168 -34244.74156840
entropy T*S EENTRO = -0.01911479
eigenvalues EBANDS = -2569.80743603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38550063 eV
energy without entropy = -444.36638584 energy(sigma->0) = -444.37912904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1342487E-04 (-0.1045937E-06)
number of electron 325.9999679 magnetization
augmentation part 9.1449016 magnetization
Broyden mixing:
rms(total) = 0.22683E-03 rms(broyden)= 0.22667E-03
rms(prec ) = 0.24948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
7.2286 3.5106 2.6389 2.4811 2.1692 1.3858 1.3858 1.2660 1.2660 0.9842
0.9842 0.3926 0.4255 1.0199 1.0199 0.6284 0.8031 0.8031 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36765.44117411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38436194
PAW double counting = 34913.59462634 -34244.02236373
entropy T*S EENTRO = -0.01910993
eigenvalues EBANDS = -2569.81124032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38551406 eV
energy without entropy = -444.36640413 energy(sigma->0) = -444.37914408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1264932E-04 (-0.2487063E-06)
number of electron 325.9999679 magnetization
augmentation part 9.1449227 magnetization
Broyden mixing:
rms(total) = 0.22671E-03 rms(broyden)= 0.22623E-03
rms(prec ) = 0.24023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
7.2535 3.6628 2.7581 2.3793 2.2362 1.1732 1.1732 1.4311 1.4311 0.9876
0.9876 0.3926 0.4255 1.0354 1.0354 0.6284 1.0059 1.0059 0.8109 0.8109
0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36765.44687275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38441553
PAW double counting = 34913.70759099 -34244.13551383
entropy T*S EENTRO = -0.01911761
eigenvalues EBANDS = -2569.80541479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38552671 eV
energy without entropy = -444.36640910 energy(sigma->0) = -444.37915417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4797956E-05 (-0.5103982E-07)
number of electron 325.9999679 magnetization
augmentation part 9.1449227 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22049.04751155
-Hartree energ DENC = -36765.45396760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38479754
PAW double counting = 34914.01086960 -34244.43888876
entropy T*S EENTRO = -0.01912529
eigenvalues EBANDS = -2569.79860274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38553151 eV
energy without entropy = -444.36640622 energy(sigma->0) = -444.37915641
--------------------------------------------------------------------------------------------------------
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 -89.6021 2 -89.6432 3 -89.6010 4 -89.6120 5 -89.7336
6 -89.7480 7 -89.4682 8 -89.9455 9 -89.4692 10 -89.9390
11 -90.5121 12 -89.5732 13 -89.6156 14 -89.5801 15 -89.6588
16 -89.7323 17 -89.7400 18 -89.5853 19 -89.9370 20 -89.5968
21 -89.9465 22 -89.5981 23 -89.6502 24 -89.6006 25 -89.6147
26 -89.8705 27 -89.7225 28 -89.4474 29 -89.9468 30 -89.4660
31 -89.9371 32 -89.5767 33 -89.6160 34 -89.5770 35 -89.6550
36 -89.6804 37 -89.8480 38 -89.6072 39 -89.9343 40 -89.6134
41 -89.9436 42 -90.4645 43 -76.5651 44 -76.5973 45 -76.7380
46 -76.7435 47 -76.5219 48 -76.3433 49 -76.7411 50 -76.7408
51 -76.2997 52 -76.5460 53 -76.7354 54 -76.7401 55 -76.5659
56 -76.5180 57 -76.7427 58 -76.7352 59 -39.8059 60 -40.0457
61 -40.0779 62 -39.7488 63 -40.2899 64 -40.0753 65 -40.0479
66 -40.1225 67 -39.7210 68 -40.0506 69 -40.0754 70 -39.7297
71 -40.0754 72 -40.0436 73 -38.5470 74 -68.3757 75 -80.7903
76 -80.5424 77 -80.5333 78 -80.9840 79 -79.9158 80 -79.6659
E-fermi : -0.5722 XC(G=0): -5.5569 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.5950 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.164 26.742 0.001 0.001 0.000 0.003 0.002 0.000
26.742 37.321 0.002 0.002 0.000 0.004 0.003 0.000
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0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.931
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28005.16842-33449.43919 27493.25272 87.57083 -89.92308 -141.02042
Hartree 32438.52931-27179.37554 31506.38488 77.48359 -94.18429 -89.62269
E(xc) -1327.93096 -1329.50053 -1327.33375 0.09531 0.00680 -0.20797
Local -64693.60124 56350.86209-63226.51311 -178.61894 189.09142 207.75178
n-local 896.97458 907.49264 909.50812 -2.54930 1.75216 0.36751
augment -25.93432 -17.52767 -26.31836 1.39483 -0.98288 5.10376
Kinetic 4559.33206 4555.01362 4506.70780 14.22640 -6.37842 16.28016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9054962 -17.9179223 -19.7550416 -0.3972807 -0.6182807 -1.3478755
in kB -2.2132826 -13.6491062 -15.0485451 -0.3026314 -0.4709798 -1.0267538
external PRESSURE = -10.3036446 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.190E+03 -.691E+03 0.250E+03 0.201E+03 0.691E+03 -.262E+03 -.103E+02 -.949E-01 0.126E+02 -.258E-02 0.157E-02 0.354E-02
-----------------------------------------------------------------------------------------------
-.708E+02 0.400E+01 0.600E+01 0.284E-13 0.114E-12 -.568E-13 0.708E+02 -.400E+01 -.604E+01 0.376E-03 0.109E-01 -.994E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50048 7.77447 0.68504 0.000513 0.009075 0.002553
6.50235 9.75567 4.82088 -0.007240 -0.008386 -0.002932
0.75222 7.77293 2.09281 0.000177 0.002633 0.003720
0.75336 9.70483 3.44605 -0.009087 -0.012816 0.005156
6.55019 13.69881 4.72206 -0.008472 -0.024202 -0.010739
0.78824 13.60657 3.33751 0.019734 0.000920 0.009411
6.51696 11.61341 0.70133 -0.005437 -0.022580 0.002989
6.47351 5.80311 4.79073 -0.000133 -0.001193 0.004063
0.76122 11.60920 2.09181 0.003494 -0.030885 0.003769
0.72563 5.78469 3.40488 0.000207 0.003525 -0.003461
2.58243 16.61775 5.69416 -0.045779 0.017131 -0.009597
6.50249 7.78934 6.11779 0.004030 0.006651 -0.002720
6.50782 9.71394 10.17666 0.003978 -0.012750 -0.003261
0.75609 7.79875 7.51582 -0.001398 -0.002200 -0.002554
0.76065 9.77687 8.80168 -0.000835 -0.019005 0.003810
6.51926 13.60762 10.28267 0.002638 -0.004747 0.028019
0.77093 13.70602 8.92464 0.000437 0.050983 -0.021293
6.51439 11.75191 6.10037 -0.006787 -0.008749 -0.003084
6.47367 5.78334 10.21521 0.002134 0.005525 0.002908
0.75746 11.77257 7.51297 -0.004204 -0.011554 0.005130
0.72714 5.80454 8.83206 0.000466 0.002318 -0.004183
2.66729 7.77265 0.68540 0.001712 0.002527 0.000819
2.67050 9.75345 4.81814 0.006291 -0.029736 -0.026229
4.58378 7.77252 2.09111 0.002033 0.012729 0.007215
4.58795 9.70534 3.44406 0.009603 0.001765 -0.002703
2.71815 13.64256 4.68511 -0.007151 0.046802 0.049327
4.64705 13.61457 3.33655 -0.024395 0.013436 0.009586
2.67910 11.60121 0.72035 0.006363 -0.015255 -0.000278
2.64199 5.80064 4.78994 0.001163 -0.001197 0.001642
4.60595 11.61314 2.08911 0.000081 -0.007849 0.010141
4.55748 5.78562 3.40440 0.002807 0.002098 -0.005681
2.67033 7.78845 6.11485 -0.001343 -0.016111 0.006003
2.67425 9.71191 10.18009 -0.005428 -0.007405 0.001376
4.58566 7.79328 7.51454 0.001898 -0.012376 -0.005991
4.59053 9.76448 8.80379 0.000903 -0.015158 0.012761
2.66926 13.58687 10.30737 0.031299 0.012486 0.018739
4.57974 13.63531 8.94681 0.012786 0.067360 -0.044852
2.67295 11.73664 6.10852 0.008486 0.003005 -0.010345
2.64210 5.78247 10.21626 -0.000744 -0.000793 0.004854
4.59461 11.74398 7.50117 0.007283 -0.010016 0.018039
4.55756 5.80284 8.83178 0.000358 -0.005875 -0.001468
4.59622 16.65800 8.05306 0.004595 -0.034827 0.050796
2.73296 14.99926 5.63406 0.044249 0.007789 -0.035641
0.85369 14.93526 2.30229 -0.008810 -0.017729 0.006698
2.55891 4.50253 5.86626 0.000811 0.003561 0.003584
0.64122 4.47581 2.34115 0.003452 0.004825 0.001140
2.77376 14.91090 0.50409 0.001495 -0.016535 0.002702
0.92350 15.14264 8.10780 0.073921 -0.161932 0.063950
2.55780 4.47567 0.44481 0.002522 0.000309 0.000837
0.64342 4.51431 7.74608 0.001951 0.004508 0.000804
6.49915 15.06152 5.66109 0.062455 0.089128 -0.004240
4.70448 14.93304 2.29149 0.002713 -0.021356 0.012837
6.38938 4.50664 5.86894 0.003079 0.001898 0.001424
4.47419 4.47663 2.34074 0.003121 0.003081 0.001999
6.60246 14.93429 0.48124 0.004774 -0.008206 -0.008882
4.55064 15.03069 8.06254 -0.044534 0.048053 0.010313
6.39008 4.47688 0.44428 0.002440 0.005222 -0.001170
4.47408 4.51153 7.74754 0.001864 -0.001765 -0.000508
0.08951 15.02318 1.64762 -0.007852 0.020544 -0.002596
7.15001 4.42438 6.52127 0.001399 -0.000849 0.000118
1.39966 4.38875 1.68860 0.000958 0.000461 0.002109
2.00794 15.02994 1.15067 -0.002860 0.002375 0.000938
0.16902 15.74913 8.00223 -0.169152 0.103841 -0.005323
7.14816 4.39090 1.09759 -0.000312 -0.000073 -0.001282
1.40461 4.42804 7.09489 0.001226 0.000725 0.002187
7.21362 15.73542 5.62293 -0.093036 -0.064788 -0.011103
3.92961 15.02746 1.64887 0.001708 0.008544 0.004790
3.31890 4.41905 6.51891 0.002076 0.002297 0.000725
5.23236 4.39053 1.68775 -0.000053 -0.000651 0.002103
5.83755 15.03658 1.13598 -0.002248 0.004036 -0.007643
3.31607 4.38960 1.09774 0.001234 -0.000181 -0.000167
5.23514 4.42750 7.09586 0.001474 -0.000597 0.001148
3.47266 18.33454 6.95167 -0.029377 0.009519 0.001674
3.51879 17.29354 6.92004 0.038844 -0.077354 0.025795
6.13747 17.06441 7.80977 0.010405 -0.013528 -0.029308
2.88098 17.23474 4.25421 0.115628 -0.023565 -0.047850
4.29728 17.23136 9.51569 -0.020609 -0.057016 -0.029447
1.00463 16.93417 5.87531 -0.068109 -0.013357 0.006427
3.37752 20.06385 7.08629 0.040414 0.046864 -0.051566
4.39993 19.82959 5.82694 0.015706 0.166599 -0.019031
-----------------------------------------------------------------------------------
total drift: 0.015211 0.007318 -0.043326
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3855315054 eV
energy without entropy= -444.3664062154 energy(sigma->0) = -444.37915641
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.705
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.704 0.927 0.164 1.795
6 0.709 0.930 0.151 1.790
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.942 0.060 1.727
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.070
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.709 0.929 0.151 1.790
17 0.705 0.925 0.162 1.791
18 0.725 0.920 0.056 1.702
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.919 0.164 1.788
27 0.709 0.927 0.151 1.788
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.708
36 0.709 0.933 0.152 1.795
37 0.704 0.921 0.166 1.791
38 0.724 0.923 0.056 1.704
39 0.706 0.918 0.148 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.067
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
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 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.144 0.004 0.000 0.149
74 0.960 2.266 0.008 3.233
75 1.472 3.753 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.229
78 1.471 3.757 0.005 5.233
79 1.503 3.557 0.004 5.064
80 1.505 3.546 0.004 5.054
--------------------------------------------------
tot 61.82 110.41 5.01 177.24
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 741.098
User time (sec): 739.366
System time (sec): 1.732
Elapsed time (sec): 741.147
Maximum memory used (kb): 1587444.
Average memory used (kb): N/A
Minor page faults: 171752
Major page faults: 0
Voluntary context switches: 7965