iterations/neb0_image05_iter67_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 23:11:04
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 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.458 0.191- 4 2.34 6 2.35 7 2.35 28 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.656 0.516- 76 1.59 43 1.59 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.852 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.106 0.541 0.827- 48 1.67 16 2.34 36 2.34 20 2.40
18 0.850 0.463 0.564- 20 2.36 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 38 2.36 18 2.36 15 2.37 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.430- 43 1.69 6 2.34 27 2.35 38 2.38
27 0.607 0.537 0.309- 52 1.69 5 2.35 26 2.35 30 2.36
28 0.351 0.458 0.068- 33 2.34 30 2.35 36 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37
36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.600 0.539 0.824- 56 1.69 36 2.34 16 2.35 40 2.38
38 0.348 0.463 0.565- 40 2.36 20 2.36 23 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.36 18 2.37 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.606 0.659 0.736- 77 1.59 75 1.60 56 1.60 74 1.77
43 0.346 0.593 0.514- 11 1.59 26 1.69
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.132 0.599 0.756- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.528- 66 0.97 5 1.68
52 0.613 0.590 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 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 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.031 0.620 0.733- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.655- 50 1.01
66 0.936 0.621 0.515- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.413 0.757 0.670- 79 0.94
74 0.489 0.686 0.611- 80 1.45 11 1.76 42 1.77
75 0.805 0.676 0.718- 42 1.60
76 0.351 0.680 0.382- 11 1.59
77 0.537 0.686 0.859- 42 1.59
78 0.139 0.671 0.562- 11 1.61
79 0.408 0.794 0.687- 73 0.94
80 0.618 0.710 0.533- 74 1.45
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)
0.848830410 0.307637930 0.063564480
0.849257400 0.385163050 0.444238080
0.098790010 0.307398380 0.192699320
0.098348760 0.383660680 0.318145230
0.854772860 0.539796170 0.436498180
0.101178500 0.536637450 0.307412800
0.850123990 0.459450070 0.062805970
0.845206720 0.229657070 0.441986980
0.097863900 0.458469250 0.190679520
0.095067230 0.228963850 0.314239840
0.331295380 0.655675220 0.516236250
0.849334860 0.307898860 0.565226490
0.849647190 0.384084700 0.938057300
0.099406170 0.308764890 0.693395370
0.099469590 0.386728930 0.812821890
0.852406740 0.538518730 0.947091500
0.106167460 0.541103350 0.826757660
0.850212430 0.463468030 0.564219380
0.845193990 0.228962780 0.942401690
0.098842060 0.465265180 0.693325230
0.095430420 0.229969330 0.814991390
0.348841650 0.307429760 0.063583600
0.349011010 0.385067470 0.443064110
0.598842100 0.307710560 0.192975380
0.600010080 0.384015920 0.318486000
0.352621320 0.536766780 0.430389790
0.606860950 0.537469390 0.308882180
0.351392490 0.457899870 0.068432850
0.345042320 0.229648190 0.441828900
0.603359720 0.458867940 0.191504970
0.595113450 0.229137880 0.314320320
0.348723600 0.307908630 0.564537880
0.349124100 0.383895100 0.938635020
0.598683060 0.308331580 0.692752500
0.599290510 0.386069200 0.813203250
0.354062130 0.536282430 0.952781310
0.600025260 0.538983780 0.824487620
0.348404740 0.462653020 0.565234360
0.345202710 0.228870230 0.942580090
0.599675830 0.464104010 0.691744030
0.595048480 0.229693990 0.814949650
0.606235330 0.658581490 0.736463910
0.345534100 0.593035100 0.514252190
0.110227090 0.589949610 0.213286000
0.334487300 0.178223210 0.540885290
0.084243160 0.177157500 0.216187700
0.364197650 0.589222570 0.047481720
0.132299440 0.599297590 0.756309730
0.334383780 0.177178750 0.040903320
0.084640450 0.178948380 0.714758360
0.851256170 0.593337610 0.528104400
0.612700460 0.590473620 0.214160200
0.834421150 0.178246340 0.541123020
0.584485760 0.177350830 0.216188780
0.859957290 0.590786260 0.043876410
0.590919850 0.595675040 0.741920190
0.834360410 0.177249020 0.040717180
0.584511210 0.178611090 0.714902790
0.011816930 0.593372690 0.152012310
0.933406240 0.175151840 0.601530380
0.182991440 0.173760560 0.155805810
0.263265330 0.593721190 0.106142630
0.030510830 0.619651830 0.733005650
0.933091870 0.173852830 0.101127110
0.183753080 0.175521750 0.654531280
0.935546240 0.621066570 0.514573000
0.513017310 0.593417980 0.153242730
0.433517340 0.174957010 0.601163190
0.683212140 0.174014100 0.155775130
0.761275710 0.593927570 0.105155570
0.433125600 0.173887400 0.101328860
0.683608000 0.175329020 0.654609080
0.412898480 0.757379810 0.669770570
0.488999340 0.685851020 0.611476060
0.804556090 0.676234420 0.717810620
0.350868390 0.680393170 0.382179740
0.536519750 0.685922280 0.859159030
0.138529450 0.671408160 0.561821400
0.408306620 0.793888560 0.686553170
0.618184120 0.710320890 0.532788380
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)
0.84883041 0.30763793 0.06356448
0.84925740 0.38516305 0.44423808
0.09879001 0.30739838 0.19269932
0.09834876 0.38366068 0.31814523
0.85477286 0.53979617 0.43649818
0.10117850 0.53663745 0.30741280
0.85012399 0.45945007 0.06280597
0.84520672 0.22965707 0.44198698
0.09786390 0.45846925 0.19067952
0.09506723 0.22896385 0.31423984
0.33129538 0.65567522 0.51623625
0.84933486 0.30789886 0.56522649
0.84964719 0.38408470 0.93805730
0.09940617 0.30876489 0.69339537
0.09946959 0.38672893 0.81282189
0.85240674 0.53851873 0.94709150
0.10616746 0.54110335 0.82675766
0.85021243 0.46346803 0.56421938
0.84519399 0.22896278 0.94240169
0.09884206 0.46526518 0.69332523
0.09543042 0.22996933 0.81499139
0.34884165 0.30742976 0.06358360
0.34901101 0.38506747 0.44306411
0.59884210 0.30771056 0.19297538
0.60001008 0.38401592 0.31848600
0.35262132 0.53676678 0.43038979
0.60686095 0.53746939 0.30888218
0.35139249 0.45789987 0.06843285
0.34504232 0.22964819 0.44182890
0.60335972 0.45886794 0.19150497
0.59511345 0.22913788 0.31432032
0.34872360 0.30790863 0.56453788
0.34912410 0.38389510 0.93863502
0.59868306 0.30833158 0.69275250
0.59929051 0.38606920 0.81320325
0.35406213 0.53628243 0.95278131
0.60002526 0.53898378 0.82448762
0.34840474 0.46265302 0.56523436
0.34520271 0.22887023 0.94258009
0.59967583 0.46410401 0.69174403
0.59504848 0.22969399 0.81494965
0.60623533 0.65858149 0.73646391
0.34553410 0.59303510 0.51425219
0.11022709 0.58994961 0.21328600
0.33448730 0.17822321 0.54088529
0.08424316 0.17715750 0.21618770
0.36419765 0.58922257 0.04748172
0.13229944 0.59929759 0.75630973
0.33438378 0.17717875 0.04090332
0.08464045 0.17894838 0.71475836
0.85125617 0.59333761 0.52810440
0.61270046 0.59047362 0.21416020
0.83442115 0.17824634 0.54112302
0.58448576 0.17735083 0.21618878
0.85995729 0.59078626 0.04387641
0.59091985 0.59567504 0.74192019
0.83436041 0.17724902 0.04071718
0.58451121 0.17861109 0.71490279
0.01181693 0.59337269 0.15201231
0.93340624 0.17515184 0.60153038
0.18299144 0.17376056 0.15580581
0.26326533 0.59372119 0.10614263
0.03051083 0.61965183 0.73300565
0.93309187 0.17385283 0.10112711
0.18375308 0.17552175 0.65453128
0.93554624 0.62106657 0.51457300
0.51301731 0.59341798 0.15324273
0.43351734 0.17495701 0.60116319
0.68321214 0.17401410 0.15577513
0.76127571 0.59392757 0.10515557
0.43312560 0.17388740 0.10132886
0.68360800 0.17532902 0.65460908
0.41289848 0.75737981 0.66977057
0.48899934 0.68585102 0.61147606
0.80455609 0.67623442 0.71781062
0.35086839 0.68039317 0.38217974
0.53651975 0.68592228 0.85915903
0.13852945 0.67140816 0.56182140
0.40830662 0.79388856 0.68655317
0.61818412 0.71032089 0.53278838
position of ions in cartesian coordinates (Angst):
6.50467231 7.79129974 0.68886480
6.50794438 9.75471644 4.81432357
0.75703773 7.78523285 2.08833263
0.75365638 9.71666711 3.44782258
6.55020990 13.67098576 4.73044427
0.77534096 13.59098739 3.33151244
6.51458515 11.63612436 0.68064463
6.47690362 5.81634089 4.78992782
0.74994085 11.61128392 2.06644353
0.72850969 5.79878426 3.40549885
2.53874963 16.60576176 5.59458646
6.50853797 7.79790811 6.12550643
6.51093138 9.72740593 10.16597085
0.76175942 7.81984136 7.51450591
0.76224542 9.79437423 8.80876216
6.53207809 13.63863306 10.26387683
0.81357186 13.70409166 8.95978772
6.51526287 11.73788402 6.11459212
6.47680606 5.79875716 10.21305214
0.75743659 11.78339900 7.51374578
0.73129285 5.82424925 8.83227359
2.67320845 7.78602759 0.68907200
2.67450627 9.75229576 4.80160096
4.58898690 7.79313918 2.09132437
4.59793724 9.72566399 3.45151559
2.70217244 13.59426282 4.66424606
4.65043615 13.61205727 3.34743649
2.69275579 11.59686369 0.74162459
2.64409380 5.81611599 4.78821466
4.62360587 11.62138122 2.07538915
4.56041388 5.80319178 3.40637103
2.67230382 7.79815555 6.11804379
2.67537289 9.72260408 10.17223176
4.58776816 7.80886726 7.50753896
4.59242311 9.77766577 8.81289505
2.71321351 13.58199608 10.32553878
4.59805357 13.65041101 8.93518670
2.66986036 11.71724292 6.12559172
2.64532289 5.79641322 10.21498551
4.59537585 11.75399098 7.49660991
4.55991601 5.81727593 8.83182124
4.64564196 16.67936653 7.98125087
2.64786236 15.01932555 5.57308469
0.84468121 14.94118181 2.31143584
2.56320963 4.51371666 5.86171452
0.64556376 4.48672628 2.34288231
2.79088301 14.92276865 0.51457174
1.01382384 15.17793062 8.19632518
2.56241634 4.48726446 0.44327991
0.64860823 4.53208246 7.74602218
6.52326116 15.02698698 5.72320469
4.69518490 14.95445299 2.32090977
6.39425271 4.51430246 5.86429086
4.47897283 4.49162259 2.34289402
6.58993871 14.96237098 0.47550006
4.52827790 15.08618520 8.04038200
6.39378726 4.48904413 0.44126267
4.47916785 4.52354019 7.74758741
0.09055432 15.02787542 1.64739693
7.15278536 4.43593053 6.51894113
1.40228170 4.40069469 1.68850807
2.01742855 15.03670160 1.15029528
0.23380754 15.69342618 7.94377281
7.15037631 4.40303154 1.09594078
1.40811823 4.44529894 7.09332566
7.16918439 15.72925617 5.57656139
3.93130295 15.02902245 1.66073131
3.32208673 4.43099623 6.51496179
5.23552295 4.40711590 1.68817559
5.83373189 15.04192842 1.13959825
3.31908479 4.40390707 1.09812720
5.23855646 4.44041783 7.09416880
3.16408234 19.18155254 7.25847781
3.74725084 17.37000010 6.62672505
6.16539377 17.12644817 7.77910032
2.68873956 17.23177350 4.14178121
4.11140450 17.37180485 9.31092979
1.06156503 17.00421734 6.08860459
3.12889446 20.10618045 7.44035521
4.73720673 17.98972892 5.77396620
--------------------------------------------------------------------------------------------------------
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 810194. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9179. 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 2337
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092947E+04 (-0.1161483E+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 = 23166.87931989
-Hartree energ DENC = -37340.87768579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38322198
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01361328
eigenvalues EBANDS = -543.51164997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.94694572 eV
energy without entropy = 2092.96055900 energy(sigma->0) = 2092.95148348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2233261E+04 (-0.2142096E+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 = 23166.87931989
-Hartree energ DENC = -37340.87768579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38322198
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00423436
eigenvalues EBANDS = -2776.79077060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.31432727 eV
energy without entropy = -140.31856163 energy(sigma->0) = -140.31573872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3221596E+03 (-0.3189283E+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 = 23166.87931989
-Hartree energ DENC = -37340.87768579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38322198
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00320142
eigenvalues EBANDS = -3098.94933386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.47392347 eV
energy without entropy = -462.47712489 energy(sigma->0) = -462.47499061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1257540E+02 (-0.1251369E+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 = 23166.87931989
-Hartree energ DENC = -37340.87768579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38322198
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347337
eigenvalues EBANDS = -3111.52500318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.04932084 eV
energy without entropy = -475.05279421 energy(sigma->0) = -475.05047863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4753126E+00 (-0.4747734E+00)
number of electron 325.9999966 magnetization
augmentation part 11.8430872 magnetization
Broyden mixing:
rms(total) = 0.42224E+01 rms(broyden)= 0.42183E+01
rms(prec ) = 0.43768E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37340.87768579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38322198
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348592
eigenvalues EBANDS = -3112.00032836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.52463347 eV
energy without entropy = -475.52811939 energy(sigma->0) = -475.52579544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2941288E+02 (-0.1262351E+02)
number of electron 325.9999964 magnetization
augmentation part 9.5081981 magnetization
Broyden mixing:
rms(total) = 0.24909E+01 rms(broyden)= 0.24900E+01
rms(prec ) = 0.25173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37735.85243006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33199028
PAW double counting = 19921.41445074 -19251.99764962
entropy T*S EENTRO = 0.00395165
eigenvalues EBANDS = -2706.77325920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11175212 eV
energy without entropy = -446.11570377 energy(sigma->0) = -446.11306933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1594525E+00 (-0.1580846E+01)
number of electron 325.9999965 magnetization
augmentation part 8.9486879 magnetization
Broyden mixing:
rms(total) = 0.10519E+01 rms(broyden)= 0.10517E+01
rms(prec ) = 0.10767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
1.1962 1.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37805.02475030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21785229
PAW double counting = 28317.90802044 -27648.57696167
entropy T*S EENTRO = 0.00335472
eigenvalues EBANDS = -2643.55991413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27120457 eV
energy without entropy = -446.27455929 energy(sigma->0) = -446.27232281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.4992660E+00 (-0.1808245E+00)
number of electron 325.9999965 magnetization
augmentation part 9.1664569 magnetization
Broyden mixing:
rms(total) = 0.45034E+00 rms(broyden)= 0.45030E+00
rms(prec ) = 0.46363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
1.0400 1.0400 2.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37820.79085116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.17450500
PAW double counting = 31681.31959933 -31011.77072167
entropy T*S EENTRO = 0.00320557
eigenvalues EBANDS = -2629.46886973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77193857 eV
energy without entropy = -445.77514413 energy(sigma->0) = -445.77300709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4510667E-01 (-0.5190364E-01)
number of electron 325.9999965 magnetization
augmentation part 9.2237496 magnetization
Broyden mixing:
rms(total) = 0.85429E-01 rms(broyden)= 0.85400E-01
rms(prec ) = 0.90526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
2.5002 1.0958 1.0958 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37868.61076225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32961851
PAW double counting = 34736.97594125 -34067.64070238
entropy T*S EENTRO = 0.00323154
eigenvalues EBANDS = -2585.54535266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72683190 eV
energy without entropy = -445.73006343 energy(sigma->0) = -445.72790908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8902357E-02 (-0.1273227E-01)
number of electron 325.9999965 magnetization
augmentation part 9.1810119 magnetization
Broyden mixing:
rms(total) = 0.49949E-01 rms(broyden)= 0.49905E-01
rms(prec ) = 0.53411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.3795 1.7713 1.0049 1.0844 1.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37879.85883643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08590695
PAW double counting = 35122.23936903 -34452.85089902
entropy T*S EENTRO = 0.00322334
eigenvalues EBANDS = -2575.11569223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73573426 eV
energy without entropy = -445.73895760 energy(sigma->0) = -445.73680870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3954981E-02 (-0.2002218E-02)
number of electron 325.9999965 magnetization
augmentation part 9.1957298 magnetization
Broyden mixing:
rms(total) = 0.17974E-01 rms(broyden)= 0.17960E-01
rms(prec ) = 0.21446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
2.5519 1.9885 1.1548 0.9840 1.0540 1.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37878.90321712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94453199
PAW double counting = 34961.21811240 -34291.70775515
entropy T*S EENTRO = 0.00320809
eigenvalues EBANDS = -2576.05576354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73968924 eV
energy without entropy = -445.74289733 energy(sigma->0) = -445.74075860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2349790E-02 (-0.5970255E-03)
number of electron 325.9999965 magnetization
augmentation part 9.1979644 magnetization
Broyden mixing:
rms(total) = 0.11005E-01 rms(broyden)= 0.11001E-01
rms(prec ) = 0.13930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.7627 2.4389 0.9505 1.1102 1.1102 1.0558 1.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37882.12242275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13179294
PAW double counting = 34970.94494529 -34301.43355130
entropy T*S EENTRO = 0.00320670
eigenvalues EBANDS = -2573.02720401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74203903 eV
energy without entropy = -445.74524573 energy(sigma->0) = -445.74310793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2127474E-02 (-0.2915263E-03)
number of electron 325.9999965 magnetization
augmentation part 9.1918616 magnetization
Broyden mixing:
rms(total) = 0.65127E-02 rms(broyden)= 0.65065E-02
rms(prec ) = 0.87212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
2.6812 2.2623 1.1324 1.0242 1.1219 1.1219 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.17909001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22589490
PAW double counting = 34954.38066331 -34284.86156075
entropy T*S EENTRO = 0.00320259
eigenvalues EBANDS = -2571.07447063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74416650 eV
energy without entropy = -445.74736909 energy(sigma->0) = -445.74523403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8576092E-03 (-0.4607902E-04)
number of electron 325.9999965 magnetization
augmentation part 9.1942317 magnetization
Broyden mixing:
rms(total) = 0.44741E-02 rms(broyden)= 0.44724E-02
rms(prec ) = 0.68146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
2.8212 2.2758 1.5489 1.0091 1.0091 1.1226 1.1226 0.9787 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.11067540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21922923
PAW double counting = 34947.62809145 -34278.11207755
entropy T*S EENTRO = 0.00320278
eigenvalues EBANDS = -2571.13398871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74502411 eV
energy without entropy = -445.74822689 energy(sigma->0) = -445.74609170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2009115E-02 (-0.4092006E-04)
number of electron 325.9999965 magnetization
augmentation part 9.1937779 magnetization
Broyden mixing:
rms(total) = 0.28888E-02 rms(broyden)= 0.28871E-02
rms(prec ) = 0.45437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
3.3279 2.3425 2.3425 1.0172 1.0172 1.0762 1.0762 1.1088 0.8653 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.87650603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25206533
PAW double counting = 34935.49878794 -34265.99130503
entropy T*S EENTRO = 0.00320217
eigenvalues EBANDS = -2570.39447170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74703322 eV
energy without entropy = -445.75023539 energy(sigma->0) = -445.74810061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2050225E-02 (-0.3396124E-04)
number of electron 325.9999965 magnetization
augmentation part 9.1947377 magnetization
Broyden mixing:
rms(total) = 0.24899E-02 rms(broyden)= 0.24887E-02
rms(prec ) = 0.32100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
3.8428 2.5671 2.3356 1.0006 1.0006 1.0490 1.0490 1.0791 1.0106 1.0106
0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37885.16866868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25798509
PAW double counting = 34925.80425592 -34256.29879479
entropy T*S EENTRO = 0.00320123
eigenvalues EBANDS = -2570.10825632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74908345 eV
energy without entropy = -445.75228468 energy(sigma->0) = -445.75015053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1067479E-02 (-0.2310260E-04)
number of electron 325.9999965 magnetization
augmentation part 9.1963309 magnetization
Broyden mixing:
rms(total) = 0.19886E-02 rms(broyden)= 0.19874E-02
rms(prec ) = 0.23517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
4.2417 2.5929 2.3016 1.2638 1.2638 1.0417 1.0417 1.1235 0.9636 0.9636
0.9128 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37885.05856073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25197395
PAW double counting = 34928.77221560 -34259.26406291
entropy T*S EENTRO = 0.00320115
eigenvalues EBANDS = -2570.21611208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75015093 eV
energy without entropy = -445.75335207 energy(sigma->0) = -445.75121798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5014442E-03 (-0.8687225E-05)
number of electron 325.9999965 magnetization
augmentation part 9.1958077 magnetization
Broyden mixing:
rms(total) = 0.14907E-02 rms(broyden)= 0.14895E-02
rms(prec ) = 0.17245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
5.1911 2.7688 2.2789 2.0434 1.0381 1.0381 1.0002 1.0002 1.0926 0.9354
0.9354 1.0442 1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.99653038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25388355
PAW double counting = 34938.32592476 -34268.81735413
entropy T*S EENTRO = 0.00320105
eigenvalues EBANDS = -2570.28097133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75065237 eV
energy without entropy = -445.75385343 energy(sigma->0) = -445.75171939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3035550E-03 (-0.3926533E-05)
number of electron 325.9999965 magnetization
augmentation part 9.1956791 magnetization
Broyden mixing:
rms(total) = 0.80423E-03 rms(broyden)= 0.80380E-03
rms(prec ) = 0.94608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
6.2817 3.0195 2.3732 2.3732 1.0999 1.0999 1.0433 1.0433 0.9434 0.9434
1.0130 1.0130 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.84894651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25083687
PAW double counting = 34942.32269035 -34272.81422828
entropy T*S EENTRO = 0.00320133
eigenvalues EBANDS = -2570.42570378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75095593 eV
energy without entropy = -445.75415726 energy(sigma->0) = -445.75202304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1190989E-03 (-0.3869832E-05)
number of electron 325.9999965 magnetization
augmentation part 9.1954131 magnetization
Broyden mixing:
rms(total) = 0.79258E-03 rms(broyden)= 0.79174E-03
rms(prec ) = 0.86216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
6.3902 3.0391 2.3681 2.3681 1.0130 1.0130 0.9970 0.9970 1.0843 1.0843
1.0039 1.0039 0.9288 0.9288 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.72763054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24928639
PAW double counting = 34943.77464233 -34274.26621967
entropy T*S EENTRO = 0.00320147
eigenvalues EBANDS = -2570.54554910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75107503 eV
energy without entropy = -445.75427650 energy(sigma->0) = -445.75214219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3042317E-04 (-0.5710622E-06)
number of electron 325.9999965 magnetization
augmentation part 9.1953262 magnetization
Broyden mixing:
rms(total) = 0.51964E-03 rms(broyden)= 0.51952E-03
rms(prec ) = 0.58043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
6.9153 3.0666 2.3704 2.3704 1.0340 1.0340 1.3464 1.3464 0.9513 0.9513
1.0158 1.0158 0.9434 0.9393 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.67705291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24873836
PAW double counting = 34943.13430639 -34273.62541993
entropy T*S EENTRO = 0.00320146
eigenvalues EBANDS = -2570.59607292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75110545 eV
energy without entropy = -445.75430691 energy(sigma->0) = -445.75217260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4120189E-04 (-0.6657312E-06)
number of electron 325.9999965 magnetization
augmentation part 9.1953608 magnetization
Broyden mixing:
rms(total) = 0.32125E-03 rms(broyden)= 0.32101E-03
rms(prec ) = 0.37218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
7.2099 3.0842 2.3498 2.3498 1.9020 1.0073 1.0073 1.0132 1.0132 1.0400
1.0400 1.0832 1.0832 0.9909 0.9909 0.8358 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.60351450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24810202
PAW double counting = 34941.43548535 -34271.92610758
entropy T*S EENTRO = 0.00320144
eigenvalues EBANDS = -2570.66950749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75114665 eV
energy without entropy = -445.75434809 energy(sigma->0) = -445.75221380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2968320E-04 (-0.2006459E-06)
number of electron 325.9999965 magnetization
augmentation part 9.1953334 magnetization
Broyden mixing:
rms(total) = 0.28939E-03 rms(broyden)= 0.28933E-03
rms(prec ) = 0.32328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7460
7.5325 3.4886 2.6685 2.2760 2.2760 1.0461 1.0461 1.1917 1.1917 1.0289
1.0289 0.9487 0.9487 1.0608 0.9881 0.9881 0.8596 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.54314325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24825345
PAW double counting = 34940.39476669 -34270.88569659
entropy T*S EENTRO = 0.00320142
eigenvalues EBANDS = -2570.72975215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75117634 eV
energy without entropy = -445.75437776 energy(sigma->0) = -445.75224348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2106573E-04 (-0.2326830E-06)
number of electron 325.9999965 magnetization
augmentation part 9.1953374 magnetization
Broyden mixing:
rms(total) = 0.12586E-03 rms(broyden)= 0.12574E-03
rms(prec ) = 0.14565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7564
7.7802 3.8228 2.8341 2.3036 2.3036 1.0606 1.0606 1.1422 1.1422 0.9621
0.9621 1.1336 1.1336 1.0140 1.0140 0.9960 0.9002 0.9035 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.47294279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24766059
PAW double counting = 34939.78968884 -34270.28089292
entropy T*S EENTRO = 0.00320139
eigenvalues EBANDS = -2570.79910660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75119740 eV
energy without entropy = -445.75439880 energy(sigma->0) = -445.75226453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.9098952E-05 (-0.1987502E-06)
number of electron 325.9999965 magnetization
augmentation part 9.1953374 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23166.87931989
-Hartree energ DENC = -37884.43454644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24721227
PAW double counting = 34939.70822134 -34270.19928017
entropy T*S EENTRO = 0.00320139
eigenvalues EBANDS = -2570.83720898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75120650 eV
energy without entropy = -445.75440789 energy(sigma->0) = -445.75227363
--------------------------------------------------------------------------------------------------------
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 -89.2951 2 -89.3376 3 -89.2884 4 -89.3220 5 -89.6145
6 -89.5754 7 -89.2198 8 -89.6496 9 -89.2095 10 -89.6428
11 -91.3096 12 -89.2591 13 -89.3082 14 -89.2729 15 -89.3482
16 -89.6080 17 -89.5806 18 -89.3338 19 -89.6468 20 -89.3378
21 -89.6526 22 -89.2870 23 -89.3662 24 -89.2899 25 -89.3141
26 -89.7988 27 -89.5610 28 -89.1817 29 -89.6496 30 -89.2007
31 -89.6435 32 -89.2707 33 -89.3113 34 -89.2745 35 -89.3601
36 -89.5401 37 -89.8562 38 -89.3725 39 -89.6381 40 -89.3981
41 -89.6535 42 -91.2511 43 -76.8731 44 -76.4917 45 -76.4601
46 -76.4632 47 -76.4535 48 -76.3431 49 -76.4619 50 -76.4617
51 -76.4147 52 -76.4199 53 -76.4550 54 -76.4643 55 -76.5017
56 -76.8892 57 -76.4690 58 -76.4585 59 -39.7418 60 -39.7758
61 -39.8046 62 -39.7103 63 -40.4336 64 -39.8075 65 -39.7757
66 -40.5992 67 -39.6012 68 -39.7844 69 -39.8066 70 -39.7099
71 -39.8037 72 -39.7727 73 -39.8792 74 -70.8996 75 -81.4862
76 -81.2891 77 -81.2441 78 -81.6802 79 -79.3810 80 -81.7575
E-fermi : -0.0698 XC(G=0): -5.5324 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2532 2.00000
2 -25.9518 2.00000
3 -25.7740 2.00000
4 -25.3513 2.00000
5 -25.2823 2.00000
6 -23.8008 2.00000
7 -21.2512 2.00000
8 -21.1933 2.00000
9 -21.1499 2.00000
10 -20.9948 2.00000
11 -20.8946 2.00000
12 -20.7441 2.00000
13 -20.6887 2.00000
14 -20.6649 2.00000
15 -20.6632 2.00000
16 -20.6617 2.00000
17 -20.6593 2.00000
18 -20.6567 2.00000
19 -20.6378 2.00000
20 -20.2267 2.00000
21 -20.1656 2.00000
22 -20.1255 2.00000
23 -16.3330 2.00000
24 -11.8884 2.00000
25 -11.2687 2.00000
26 -11.0528 2.00000
27 -10.8179 2.00000
28 -10.7523 2.00000
29 -10.6134 2.00000
30 -10.3469 2.00000
31 -10.3001 2.00000
32 -10.1947 2.00000
33 -10.0731 2.00000
34 -9.8941 2.00000
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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
19.128 26.691 0.002 0.001 0.000 0.003 0.001 0.000
26.691 37.249 0.002 0.001 0.000 0.004 0.002 0.000
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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 29368.39480-34743.28729 28541.70613 57.65779 -14.93924 -82.28961
Hartree 33760.48403-28479.38297 32603.25707 0.62085 27.49100 -6.38821
E(xc) -1329.00015 -1330.17445 -1327.93820 0.25030 -0.10223 -0.26731
Local -67383.36753 58960.79495-65381.96739 -51.31546 -23.83153 67.52678
n-local 904.14829 905.78297 904.25728 1.46357 -2.81750 -0.60222
augment -25.38677 -20.25231 -22.12024 -1.04242 1.02905 3.01044
Kinetic 4561.16582 4544.24034 4518.26714 -7.53885 12.37306 18.45575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9951601 -17.7220964 -19.9815601 0.0957827 -0.7973742 -0.5543811
in kB 0.7580704 -13.4999345 -15.2210972 0.0729632 -0.6074056 -0.4223038
external PRESSURE = -9.3209871 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50467 7.79130 0.68886 -0.006049 0.010288 0.017018
6.50794 9.75472 4.81432 0.008708 -0.010767 0.010210
0.75704 7.78523 2.08833 -0.003064 0.009673 -0.011937
0.75366 9.71667 3.44782 -0.010171 -0.012508 -0.018533
6.55021 13.67099 4.73044 -0.024523 0.092942 0.057445
0.77534 13.59099 3.33151 -0.006313 0.017454 -0.050572
6.51459 11.63612 0.68064 -0.000985 -0.073482 0.036829
6.47690 5.81634 4.78993 0.001961 -0.008209 0.014011
0.74994 11.61128 2.06644 0.037315 -0.030568 -0.012576
0.72851 5.79878 3.40550 -0.003383 -0.000974 -0.016482
2.53875 16.60576 5.59459 0.023571 0.513533 -0.224371
6.50854 7.79791 6.12551 -0.002467 -0.002192 0.001344
6.51093 9.72741 10.16597 -0.014457 -0.039001 -0.005440
0.76176 7.81984 7.51451 -0.010768 -0.035001 -0.029088
0.76225 9.79437 8.80876 0.007623 -0.043840 0.031362
6.53208 13.63863 10.26388 0.035343 -0.006199 0.086313
0.81357 13.70409 8.95979 0.030880 0.038101 -0.113639
6.51526 11.73788 6.11459 0.003989 0.012017 0.026404
6.47681 5.79876 10.21305 0.003573 0.014152 0.015452
0.75744 11.78340 7.51375 -0.002429 0.024149 0.010052
0.73129 5.82425 8.83227 0.000187 -0.013888 -0.000844
2.67321 7.78603 0.68907 0.009660 0.015047 0.019432
2.67451 9.75230 4.80160 0.005548 0.019850 -0.018334
4.58899 7.79314 2.09132 0.007577 -0.001371 -0.024601
4.59794 9.72566 3.45152 0.017649 -0.039579 -0.018628
2.70217 13.59426 4.66425 -0.019949 0.194029 0.109801
4.65044 13.61206 3.34744 -0.041381 0.058817 -0.020063
2.69276 11.59686 0.74162 -0.009216 0.007883 -0.036781
2.64409 5.81612 4.78821 0.003685 -0.023499 0.003544
4.62361 11.62138 2.07539 -0.032082 0.003373 0.056009
4.56041 5.80319 3.40637 0.007866 0.007963 -0.018928
2.67230 7.79816 6.11804 0.006197 -0.007052 0.015306
2.67537 9.72260 10.17223 0.017461 -0.005395 0.020308
4.58777 7.80887 7.50754 0.011951 -0.007015 -0.006562
4.59242 9.77767 8.81290 -0.007100 -0.038649 0.014370
2.71321 13.58200 10.32554 -0.075802 0.028898 0.026878
4.59805 13.65041 8.93519 -0.050339 0.235948 -0.114076
2.66986 11.71724 6.12559 -0.002684 0.103106 -0.000334
2.64532 5.79641 10.21499 0.008446 -0.001065 0.019366
4.59538 11.75399 7.49661 0.010259 -0.025653 -0.047730
4.55992 5.81728 8.83182 0.008545 -0.009081 -0.008330
4.64564 16.67937 7.98125 0.070819 0.314115 -0.052622
2.64786 15.01933 5.57308 0.089428 -0.602911 -0.093688
0.84468 14.94118 2.31144 0.035768 -0.047282 0.038007
2.56321 4.51372 5.86171 -0.009152 -0.002312 0.001691
0.64556 4.48673 2.34288 -0.005937 0.008192 0.004617
2.79088 14.92277 0.51457 0.053439 -0.029270 -0.041569
1.01382 15.17793 8.19633 0.231468 -0.241534 0.119175
2.56242 4.48726 0.44328 -0.007253 0.001336 -0.005681
0.64861 4.53208 7.74602 -0.008669 0.011338 0.002250
6.52326 15.02699 5.72320 -0.340420 -0.489606 -0.022399
4.69518 14.95445 2.32091 0.059223 -0.069120 0.040612
6.39425 4.51430 5.86429 -0.005986 0.003501 -0.002704
4.47897 4.49162 2.34289 -0.005283 0.014137 0.006347
6.58994 14.96237 0.47550 0.030955 -0.000342 -0.035994
4.52828 15.08619 8.04038 -0.108898 -0.401835 0.250868
6.39379 4.48904 0.44126 -0.002039 0.019060 -0.010229
4.47917 4.52354 7.74759 -0.007818 0.009221 0.002990
0.09055 15.02788 1.64740 -0.039608 0.017721 0.010334
7.15279 4.43593 6.51894 0.007847 0.006127 0.000704
1.40228 4.40069 1.68851 0.006184 0.011690 0.004033
2.01743 15.03670 1.15030 -0.013856 -0.021513 0.017681
0.23381 15.69343 7.94377 -0.280224 0.175720 -0.099264
7.15038 4.40303 1.09594 0.005041 0.011339 -0.004212
1.40812 4.44530 7.09333 0.007780 0.011266 0.003336
7.16918 15.72926 5.57656 0.299013 0.390513 -0.090887
3.93130 15.02902 1.66073 -0.019750 0.001396 0.027848
3.32209 4.43100 6.51496 0.008441 0.009879 0.003788
5.23552 4.40712 1.68818 0.003892 0.008166 0.002682
5.83373 15.04193 1.13960 -0.036351 0.004095 0.025643
3.31908 4.40391 1.09813 0.004797 0.008746 -0.003190
5.23856 4.44042 7.09417 0.008374 0.007957 0.002995
3.16408 19.18155 7.25848 0.049204 -0.338686 -0.086013
3.74725 17.37000 6.62673 -0.255833 -0.109382 0.222081
6.16539 17.12645 7.77910 0.051277 -0.067381 0.212523
2.68874 17.23177 4.14178 0.047458 0.025578 0.056316
4.11140 17.37180 9.31093 0.011705 -0.139341 -0.026364
1.06157 17.00422 6.08860 0.131614 0.082673 0.000389
3.12889 20.10618 7.44036 -0.060788 0.285361 0.071008
4.73721 17.98973 5.77397 0.049302 0.149149 -0.346706
-----------------------------------------------------------------------------------
total drift: 0.045392 -0.012959 -0.000228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7512065002 eV
energy without entropy= -445.7544078878 energy(sigma->0) = -445.75227363
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.925 0.057 1.705
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.923 0.154 1.782
6 0.708 0.933 0.149 1.790
7 0.724 0.946 0.060 1.729
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.148 1.771
11 0.630 0.960 0.491 2.080
12 0.724 0.929 0.058 1.711
13 0.722 0.935 0.063 1.720
14 0.724 0.927 0.057 1.709
15 0.722 0.928 0.061 1.712
16 0.708 0.931 0.150 1.789
17 0.706 0.924 0.157 1.787
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.147 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.915 0.147 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.930 0.061 1.713
24 0.723 0.925 0.057 1.706
25 0.722 0.935 0.063 1.719
26 0.708 0.909 0.148 1.765
27 0.708 0.928 0.149 1.785
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.946 0.060 1.730
31 0.706 0.917 0.147 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.928 0.061 1.711
36 0.708 0.935 0.150 1.793
37 0.706 0.908 0.148 1.762
38 0.722 0.928 0.058 1.708
39 0.706 0.918 0.148 1.771
40 0.722 0.927 0.057 1.706
41 0.706 0.915 0.147 1.769
42 0.628 0.957 0.491 2.076
43 1.237 2.976 0.005 4.218
44 1.247 2.931 0.009 4.188
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 4.191
48 1.247 2.939 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.940 0.010 4.196
52 1.247 2.931 0.009 4.187
53 1.247 2.931 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.236 2.970 0.005 4.212
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
59 0.138 0.006 0.000 0.144
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.153 0.006 0.000 0.160
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.007 0.001 0.152
74 0.986 2.066 0.020 3.072
75 1.474 3.753 0.006 5.232
76 1.475 3.748 0.006 5.229
77 1.476 3.746 0.006 5.227
78 1.473 3.752 0.005 5.231
79 1.472 3.749 0.008 5.229
80 1.493 3.639 0.010 5.142
--------------------------------------------------
tot 61.80 110.55 5.00 177.35
total amount of memory used by VASP MPI-rank0 810194. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9179. 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): 708.644
User time (sec): 707.004
System time (sec): 1.640
Elapsed time (sec): 708.773
Maximum memory used (kb): 1583256.
Average memory used (kb): N/A
Minor page faults: 163656
Major page faults: 0
Voluntary context switches: 7605