vasp.6.1.1 19Jun20 (build Jun 25 2020 01:51:59) gamma-only
MD_VERSION_INFO: Compiled 2020-06-25T08:51:59-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gam from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.24 21:59:52
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
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 Cl 06Sep2000
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 159.560 0.59E-04 0.24E-03 0.14E-06
0 7 8.135 115.863 0.57E-04 0.24E-03 0.14E-06
1 7 8.135 88.339 0.37E-03 0.73E-03 0.10E-06
1 7 8.135 48.592 0.36E-03 0.71E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 168.010 0.81E-04 0.25E-03 0.15E-06
0 7 8.135 164.674 0.79E-04 0.25E-03 0.14E-06
1 7 8.135 69.222 0.47E-03 0.95E-03 0.99E-07
1 7 8.135 56.786 0.47E-03 0.93E-03 0.97E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 8.21, 16.42] = [ 18.87, 75.48] Ry
Optimized for a Real-space Cutoff 1.81 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.209 18.925 0.31E-03 0.76E-03 0.97E-06
0 9 8.209 11.970 0.28E-03 0.72E-03 0.93E-06
1 8 8.209 4.344 0.30E-03 0.14E-02 0.88E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0041 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 2 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0728 (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 0.063 0.131 0.598- 13 2.34 4 2.36 100 2.38 5 2.40
2 0.188 0.125 0.402- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.062 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.186 0.118 0.666- 16 2.34 1 2.36 8 2.38 33 2.40
5 0.063 0.000 0.536- 6 2.39 102 2.39 1 2.40 25 2.40
6 0.188 0.000 0.467- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.062 0.000 0.271- 3 2.36 27 2.36
8 0.148 0.000 0.734- 104 2.35 4 2.38 28 2.38
9 0.061 0.375 0.603- 13 2.37 21 2.37 12 2.38 108 2.39
10 0.188 0.375 0.402- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.062 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.192 0.374 0.664- 24 2.33 16 2.33 9 2.38 41 2.41
13 0.063 0.254 0.533- 1 2.34 14 2.35 110 2.36 9 2.37
14 0.188 0.250 0.467- 2 2.35 10 2.35 13 2.35 45 2.35
15 0.062 0.250 0.271- 3 2.36 11 2.36
16 0.256 0.245 0.699- 12 2.33 48 2.33 4 2.34
17 0.061 0.625 0.603- 29 2.37 21 2.37 20 2.38 116 2.39
18 0.188 0.625 0.402- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.062 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.627 0.664- 24 2.33 32 2.33 17 2.38 49 2.41
21 0.062 0.500 0.536- 17 2.37 9 2.37 118 2.39 22 2.40
22 0.188 0.500 0.467- 53 2.33 18 2.35 10 2.35 21 2.40
23 0.062 0.500 0.271- 11 2.36 19 2.36
24 0.261 0.500 0.697- 56 2.31 20 2.33 12 2.33
25 0.063 0.869 0.598- 29 2.34 28 2.36 124 2.38 5 2.40
26 0.188 0.875 0.402- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.062 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.882 0.666- 32 2.34 25 2.36 8 2.38 57 2.40
29 0.063 0.746 0.533- 25 2.34 30 2.35 126 2.36 17 2.37
30 0.188 0.750 0.467- 18 2.35 26 2.35 29 2.35 61 2.35
31 0.062 0.750 0.271- 19 2.36 27 2.36
32 0.256 0.755 0.699- 20 2.33 64 2.33 28 2.34
33 0.313 0.118 0.599- 37 2.33 36 2.36 45 2.38 4 2.40
34 0.438 0.125 0.402- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.312 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.437 0.130 0.665- 40 2.35 33 2.36 48 2.37 65 2.38
37 0.312 1.000 0.530- 6 2.31 38 2.32 33 2.33 57 2.33
38 0.438 0.000 0.467- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.312 0.000 0.271- 35 2.36 59 2.36
40 0.502 0.000 0.699- 36 2.35 60 2.35 72 2.35
41 0.316 0.374 0.593- 53 2.34 45 2.35 44 2.36 12 2.41
42 0.438 0.375 0.402- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.312 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.431 0.374 0.667- 41 2.36 56 2.37 48 2.39 73 2.39
45 0.312 0.245 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.467- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.312 0.250 0.271- 35 2.36 43 2.36
48 0.401 0.250 0.732- 16 2.33 36 2.37 44 2.39
49 0.316 0.626 0.593- 53 2.34 61 2.35 52 2.36 20 2.41
50 0.438 0.625 0.402- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.312 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.626 0.667- 49 2.36 56 2.37 64 2.39 81 2.39
53 0.313 0.500 0.530- 54 2.32 22 2.33 49 2.34 41 2.34
54 0.438 0.500 0.467- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.312 0.500 0.271- 43 2.36 51 2.36
56 0.405 0.500 0.730- 24 2.31 52 2.37 44 2.37
57 0.313 0.881 0.599- 37 2.33 60 2.36 61 2.38 28 2.40
58 0.438 0.875 0.402- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.312 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.437 0.870 0.665- 40 2.35 57 2.36 64 2.37 89 2.38
61 0.312 0.755 0.533- 49 2.35 30 2.35 62 2.36 57 2.38
62 0.438 0.750 0.467- 50 2.35 58 2.35 93 2.35 61 2.36
63 0.312 0.750 0.271- 51 2.36 59 2.36
64 0.401 0.750 0.732- 32 2.33 60 2.37 52 2.39
65 0.563 0.131 0.598- 77 2.34 68 2.36 36 2.38 69 2.40
66 0.688 0.125 0.402- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.562 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.686 0.118 0.666- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.536- 70 2.39 38 2.39 89 2.40 65 2.40
70 0.688 0.000 0.467- 101 2.31 90 2.35 66 2.35 69 2.39
71 0.562 0.000 0.271- 67 2.36 91 2.36
72 0.647 0.000 0.733- 40 2.35 92 2.37 68 2.37
73 0.561 0.375 0.603- 77 2.37 85 2.37 76 2.38 44 2.39
74 0.688 0.375 0.402- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.562 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.692 0.373 0.664- 88 2.32 80 2.33 73 2.38 105 2.41
77 0.563 0.255 0.532- 65 2.34 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.467- 66 2.35 74 2.35 77 2.35 109 2.35
79 0.562 0.250 0.271- 67 2.36 75 2.36
80 0.757 0.245 0.699- 76 2.33 112 2.33 68 2.34
81 0.561 0.625 0.603- 93 2.37 85 2.37 84 2.38 52 2.39
82 0.688 0.625 0.402- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.562 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.627 0.664- 88 2.32 96 2.33 81 2.38 113 2.41
85 0.562 0.500 0.536- 73 2.37 81 2.37 54 2.39 86 2.40
86 0.688 0.500 0.467- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.562 0.500 0.271- 75 2.36 83 2.36
88 0.761 0.500 0.697- 120 2.31 76 2.32 84 2.32
89 0.563 0.869 0.598- 93 2.34 92 2.36 60 2.38 69 2.40
90 0.688 0.875 0.402- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.562 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.686 0.882 0.666- 96 2.34 89 2.36 72 2.37 121 2.40
93 0.563 0.746 0.532- 89 2.34 94 2.35 62 2.35 81 2.37
94 0.688 0.750 0.467- 82 2.35 90 2.35 93 2.35 125 2.35
95 0.562 0.750 0.271- 83 2.36 91 2.36
96 0.757 0.755 0.699- 84 2.33 128 2.33 92 2.34
97 0.813 0.119 0.599- 101 2.33 100 2.36 109 2.38 68 2.40
98 0.938 0.125 0.402- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.812 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.130 0.665- 104 2.35 97 2.36 112 2.37 1 2.38
101 0.812 0.000 0.529- 70 2.31 102 2.32 121 2.33 97 2.33
102 0.938 0.000 0.467- 101 2.32 98 2.35 122 2.35 5 2.39
103 0.812 0.000 0.271- 99 2.36 123 2.36
104 0.002 0.000 0.700- 100 2.35 124 2.35 8 2.35
105 0.816 0.374 0.593- 117 2.34 109 2.35 108 2.36 76 2.41
106 0.938 0.375 0.402- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.812 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.931 0.374 0.667- 105 2.36 120 2.38 112 2.39 9 2.39
109 0.812 0.245 0.533- 105 2.35 78 2.35 110 2.36 97 2.38
110 0.938 0.250 0.467- 98 2.35 106 2.35 13 2.36 109 2.36
111 0.812 0.250 0.271- 99 2.36 107 2.36
112 0.902 0.250 0.732- 80 2.33 100 2.37 108 2.39
113 0.816 0.626 0.593- 117 2.34 125 2.35 116 2.36 84 2.41
114 0.938 0.625 0.402- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.812 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.931 0.626 0.667- 113 2.36 120 2.37 128 2.39 17 2.39
117 0.813 0.500 0.530- 118 2.32 86 2.33 113 2.34 105 2.34
118 0.938 0.500 0.467- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.812 0.500 0.271- 107 2.36 115 2.36
120 0.905 0.500 0.730- 88 2.31 116 2.37 108 2.38
121 0.813 0.881 0.599- 101 2.33 124 2.36 125 2.38 92 2.40
122 0.938 0.875 0.402- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.812 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.938 0.870 0.665- 104 2.35 121 2.36 128 2.37 25 2.38
125 0.812 0.755 0.533- 113 2.35 94 2.35 126 2.36 121 2.38
126 0.938 0.750 0.467- 114 2.35 122 2.35 29 2.36 125 2.36
127 0.812 0.750 0.271- 115 2.36 123 2.36
128 0.902 0.751 0.732- 96 2.33 124 2.37 116 2.39
129 0.812 0.634 0.948- 132 1.49 133 1.49 130 2.05 131 2.05
130 0.814 0.754 0.992- 129 2.05
131 0.922 0.565 0.971- 129 2.05
132 0.735 0.585 0.972- 129 1.49
133 0.810 0.647 0.878- 129 1.49
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063419190 0.131106070 0.598234970
0.187500000 0.125000000 0.402314760
0.062500000 0.125000000 0.336520710
0.185899730 0.117814150 0.666109470
0.062570700 0.000025460 0.535672410
0.187500000 0.000000000 0.467347370
0.062500000 0.000000000 0.270677900
0.147584380 0.000047950 0.734377790
0.060582070 0.375243900 0.603277860
0.187500000 0.375000000 0.402314760
0.062500000 0.375000000 0.336520710
0.191810540 0.373573500 0.664007940
0.062645340 0.254262380 0.532548640
0.187500000 0.250000000 0.467347370
0.062500000 0.250000000 0.270677900
0.256457900 0.245088920 0.699083960
0.060595150 0.624776010 0.603257320
0.187500000 0.625000000 0.402314760
0.062500000 0.625000000 0.336520710
0.191858320 0.626560810 0.663950460
0.062225130 0.500004630 0.536069650
0.187500000 0.500000000 0.467347370
0.062500000 0.500000000 0.270677900
0.261479050 0.500076360 0.697477720
0.063424690 0.868899630 0.598216930
0.187500000 0.875000000 0.402314760
0.062500000 0.875000000 0.336520710
0.185908300 0.882291440 0.666079040
0.062659140 0.745774340 0.532533030
0.187500000 0.750000000 0.467347370
0.062500000 0.750000000 0.270677900
0.256429230 0.755050210 0.699086860
0.312987860 0.118477320 0.599010530
0.437500000 0.125000000 0.402314760
0.312500000 0.125000000 0.336520710
0.437488890 0.130435890 0.664855180
0.312225650 0.999966750 0.529504060
0.437500000 0.000000000 0.467347370
0.312500000 0.000000000 0.270677900
0.501745420 0.000006980 0.699276550
0.315522970 0.373681890 0.592898400
0.437500000 0.375000000 0.402314760
0.312500000 0.375000000 0.336520710
0.431172560 0.373929670 0.667069690
0.312338460 0.244805900 0.532664330
0.437500000 0.250000000 0.467347370
0.312500000 0.250000000 0.270677900
0.401339880 0.249729540 0.732075070
0.315557160 0.626233190 0.592858000
0.437500000 0.625000000 0.402314760
0.312500000 0.625000000 0.336520710
0.431175780 0.626038400 0.667047430
0.312859620 0.499962310 0.530034030
0.437500000 0.500000000 0.467347370
0.312500000 0.500000000 0.270677900
0.405186450 0.500017000 0.730099650
0.312998520 0.881427240 0.599007110
0.437500000 0.875000000 0.402314760
0.312500000 0.875000000 0.336520710
0.437473210 0.869518810 0.664863760
0.312345260 0.755121080 0.532649440
0.437500000 0.750000000 0.467347370
0.312500000 0.750000000 0.270677900
0.401337870 0.750246620 0.732069880
0.563382760 0.131306350 0.598119800
0.687500000 0.125000000 0.402314760
0.562500000 0.125000000 0.336520710
0.686212450 0.118105190 0.665756640
0.562546880 0.000031590 0.535661570
0.687500000 0.000000000 0.467347370
0.562500000 0.000000000 0.270677900
0.647365520 0.000090060 0.733440580
0.560623730 0.375247960 0.603383650
0.687500000 0.375000000 0.402314760
0.562500000 0.375000000 0.336520710
0.691891130 0.373353830 0.664106920
0.562632770 0.254502930 0.532491970
0.687500000 0.250000000 0.467347370
0.562500000 0.250000000 0.270677900
0.757088480 0.245091890 0.699194290
0.560582080 0.624778120 0.603346110
0.687500000 0.625000000 0.402314760
0.562500000 0.625000000 0.336520710
0.691870580 0.626845300 0.664070000
0.562263850 0.499991520 0.536154890
0.687500000 0.500000000 0.467347370
0.562500000 0.500000000 0.270677900
0.761318230 0.500112140 0.697146310
0.563353470 0.868753890 0.598098740
0.687500000 0.875000000 0.402314760
0.562500000 0.875000000 0.336520710
0.686163420 0.882173620 0.665685090
0.562633310 0.745550340 0.532471290
0.687500000 0.750000000 0.467347370
0.562500000 0.750000000 0.270677900
0.756982440 0.755172170 0.699082240
0.813274680 0.118511190 0.598796070
0.937500000 0.125000000 0.402314760
0.812500000 0.125000000 0.336520710
0.937536030 0.130228390 0.664916140
0.812264350 0.000002440 0.529399250
0.937500000 0.000000000 0.467347370
0.812500000 0.000000000 0.270677900
0.001940760 0.000067500 0.699739780
0.815657330 0.373729790 0.592985420
0.937500000 0.375000000 0.402314760
0.812500000 0.375000000 0.336520710
0.931317460 0.373844210 0.667174780
0.812375440 0.244948800 0.532641320
0.937500000 0.250000000 0.467347370
0.812500000 0.250000000 0.270677900
0.901973670 0.249551340 0.732268280
0.815672010 0.626214580 0.592973080
0.937500000 0.625000000 0.402314760
0.812500000 0.625000000 0.336520710
0.931357880 0.626150380 0.667141550
0.812866550 0.499970010 0.530081190
0.937500000 0.500000000 0.467347370
0.812500000 0.500000000 0.270677900
0.904845840 0.500048280 0.730008050
0.813252350 0.881455890 0.598757020
0.937500000 0.875000000 0.402314760
0.812500000 0.875000000 0.336520710
0.937525010 0.869903730 0.664852110
0.812368890 0.754996230 0.532633000
0.937500000 0.750000000 0.467347370
0.812500000 0.750000000 0.270677900
0.901881950 0.750550430 0.732125810
0.811906410 0.634175480 0.948367700
0.813712180 0.754092060 0.991752970
0.922304640 0.565333720 0.970884280
0.734939420 0.585039640 0.972285540
0.809917850 0.647301990 0.877623210
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 336
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 344064
max r-space proj IRMAX = 1780 max aug-charges IRDMAX= 2536
dimension x,y,z NGX = 64 NGY = 64 NGZ = 84
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 168
support grid NGXF= 128 NGYF= 128 NGZF= 168
ions per type = 129 2 2
NGX,Y,Z is equivalent to a cutoff of 6.93, 6.93, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.85, 13.85, 13.39 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 20.29 20.29 27.56*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; 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
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= -0.539E-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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 532.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.779793 1.473595 8.273396 0.608077
Thomas-Fermi vector in A = 1.882971
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 70
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 : 262.47
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06341919 0.13110607 0.59823497
0.18750000 0.12500000 0.40231476
0.06250000 0.12500000 0.33652071
0.18589973 0.11781415 0.66610947
0.06257070 0.00002546 0.53567241
0.18750000 0.00000000 0.46734737
0.06250000 0.00000000 0.27067790
0.14758438 0.00004795 0.73437779
0.06058207 0.37524390 0.60327786
0.18750000 0.37500000 0.40231476
0.06250000 0.37500000 0.33652071
0.19181054 0.37357350 0.66400794
0.06264534 0.25426238 0.53254864
0.18750000 0.25000000 0.46734737
0.06250000 0.25000000 0.27067790
0.25645790 0.24508892 0.69908396
0.06059515 0.62477601 0.60325732
0.18750000 0.62500000 0.40231476
0.06250000 0.62500000 0.33652071
0.19185832 0.62656081 0.66395046
0.06222513 0.50000463 0.53606965
0.18750000 0.50000000 0.46734737
0.06250000 0.50000000 0.27067790
0.26147905 0.50007636 0.69747772
0.06342469 0.86889963 0.59821693
0.18750000 0.87500000 0.40231476
0.06250000 0.87500000 0.33652071
0.18590830 0.88229144 0.66607904
0.06265914 0.74577434 0.53253303
0.18750000 0.75000000 0.46734737
0.06250000 0.75000000 0.27067790
0.25642923 0.75505021 0.69908686
0.31298786 0.11847732 0.59901053
0.43750000 0.12500000 0.40231476
0.31250000 0.12500000 0.33652071
0.43748889 0.13043589 0.66485518
0.31222565 0.99996675 0.52950406
0.43750000 0.00000000 0.46734737
0.31250000 0.00000000 0.27067790
0.50174542 0.00000698 0.69927655
0.31552297 0.37368189 0.59289840
0.43750000 0.37500000 0.40231476
0.31250000 0.37500000 0.33652071
0.43117256 0.37392967 0.66706969
0.31233846 0.24480590 0.53266433
0.43750000 0.25000000 0.46734737
0.31250000 0.25000000 0.27067790
0.40133988 0.24972954 0.73207507
0.31555716 0.62623319 0.59285800
0.43750000 0.62500000 0.40231476
0.31250000 0.62500000 0.33652071
0.43117578 0.62603840 0.66704743
0.31285962 0.49996231 0.53003403
0.43750000 0.50000000 0.46734737
0.31250000 0.50000000 0.27067790
0.40518645 0.50001700 0.73009965
0.31299852 0.88142724 0.59900711
0.43750000 0.87500000 0.40231476
0.31250000 0.87500000 0.33652071
0.43747321 0.86951881 0.66486376
0.31234526 0.75512108 0.53264944
0.43750000 0.75000000 0.46734737
0.31250000 0.75000000 0.27067790
0.40133787 0.75024662 0.73206988
0.56338276 0.13130635 0.59811980
0.68750000 0.12500000 0.40231476
0.56250000 0.12500000 0.33652071
0.68621245 0.11810519 0.66575664
0.56254688 0.00003159 0.53566157
0.68750000 0.00000000 0.46734737
0.56250000 0.00000000 0.27067790
0.64736552 0.00009006 0.73344058
0.56062373 0.37524796 0.60338365
0.68750000 0.37500000 0.40231476
0.56250000 0.37500000 0.33652071
0.69189113 0.37335383 0.66410692
0.56263277 0.25450293 0.53249197
0.68750000 0.25000000 0.46734737
0.56250000 0.25000000 0.27067790
0.75708848 0.24509189 0.69919429
0.56058208 0.62477812 0.60334611
0.68750000 0.62500000 0.40231476
0.56250000 0.62500000 0.33652071
0.69187058 0.62684530 0.66407000
0.56226385 0.49999152 0.53615489
0.68750000 0.50000000 0.46734737
0.56250000 0.50000000 0.27067790
0.76131823 0.50011214 0.69714631
0.56335347 0.86875389 0.59809874
0.68750000 0.87500000 0.40231476
0.56250000 0.87500000 0.33652071
0.68616342 0.88217362 0.66568509
0.56263331 0.74555034 0.53247129
0.68750000 0.75000000 0.46734737
0.56250000 0.75000000 0.27067790
0.75698244 0.75517217 0.69908224
0.81327468 0.11851119 0.59879607
0.93750000 0.12500000 0.40231476
0.81250000 0.12500000 0.33652071
0.93753603 0.13022839 0.66491614
0.81226435 0.00000244 0.52939925
0.93750000 0.00000000 0.46734737
0.81250000 0.00000000 0.27067790
0.00194076 0.00006750 0.69973978
0.81565733 0.37372979 0.59298542
0.93750000 0.37500000 0.40231476
0.81250000 0.37500000 0.33652071
0.93131746 0.37384421 0.66717478
0.81237544 0.24494880 0.53264132
0.93750000 0.25000000 0.46734737
0.81250000 0.25000000 0.27067790
0.90197367 0.24955134 0.73226828
0.81567201 0.62621458 0.59297308
0.93750000 0.62500000 0.40231476
0.81250000 0.62500000 0.33652071
0.93135788 0.62615038 0.66714155
0.81286655 0.49997001 0.53008119
0.93750000 0.50000000 0.46734737
0.81250000 0.50000000 0.27067790
0.90484584 0.50004828 0.73000805
0.81325235 0.88145589 0.59875702
0.93750000 0.87500000 0.40231476
0.81250000 0.87500000 0.33652071
0.93752501 0.86990373 0.66485211
0.81236889 0.75499623 0.53263300
0.93750000 0.75000000 0.46734737
0.81250000 0.75000000 0.27067790
0.90188195 0.75055043 0.73212581
0.81190641 0.63417548 0.94836770
0.81371218 0.75409206 0.99175297
0.92230464 0.56533372 0.97088428
0.73493942 0.58503964 0.97228554
0.80991785 0.64730199 0.87762321
position of ions in cartesian coordinates (Angst):
0.97418725 2.01393083 12.48033009
2.88020250 1.92013500 8.39305834
0.96006750 1.92013500 7.02046813
2.85562062 1.80975258 13.89632247
0.96115353 0.00039109 11.17515496
2.88020250 0.00000000 9.74976345
0.96006750 0.00000000 5.64686070
2.26705547 0.00073656 15.32053070
0.93060602 5.76415157 12.58553445
2.88020250 5.76040500 8.39305834
0.96006750 5.76040500 7.02046813
2.94641705 5.73849242 13.85248052
0.96230008 3.90574476 11.10998712
2.88020250 3.84027000 9.74976345
0.96006750 3.84027000 5.64686070
3.93947032 3.76483051 14.58423365
0.93080695 9.59723427 12.58510595
2.88020250 9.60067500 8.39305834
0.96006750 9.60067500 7.02046813
2.94715100 9.62465073 13.85128138
0.95584520 7.68061112 11.18344215
2.88020250 7.68054000 9.74976345
0.96006750 7.68054000 5.64686070
4.01660061 7.68171297 14.55072440
0.97427174 13.34723673 12.47995374
2.88020250 13.44094500 8.39305834
0.96006750 13.44094500 7.02046813
2.85575227 13.55294939 13.89568765
0.96251206 11.45589930 11.10966147
2.88020250 11.52081000 9.74976345
0.96006750 11.52081000 5.64686070
3.93902992 11.59838668 14.58429415
4.80783156 1.81993959 12.49650976
6.72047250 1.92013500 8.39305834
4.80033750 1.92013500 7.02046813
6.72030184 2.00363614 13.87015558
4.79612319 15.36056924 11.04647134
6.72047250 0.00000000 9.74976345
4.80033750 0.00000000 5.64686070
7.70735154 0.00010722 14.58825144
4.84677358 5.74015741 12.36899899
6.72047250 5.76040500 8.39305834
4.80033750 5.76040500 7.02046813
6.62327619 5.74396358 13.91635451
4.79785607 3.76048301 11.11240064
6.72047250 3.84027000 9.74976345
4.80033750 3.84027000 5.64686070
6.16501400 3.83611544 15.27249154
4.84729878 9.61961813 12.36815617
6.72047250 9.60067500 8.39305834
4.80033750 9.60067500 7.02046813
6.62332565 9.61662595 13.91589012
4.80586165 7.67996104 11.05752753
6.72047250 7.68054000 9.74976345
4.80033750 7.68054000 5.64686070
6.22410147 7.68080114 15.23128049
4.80799531 13.53967435 12.49643841
6.72047250 13.44094500 8.39305834
4.80033750 13.44094500 7.02046813
6.72006098 13.35674800 13.87033457
4.79796053 11.59947532 11.11209001
6.72047250 11.52081000 9.74976345
4.80033750 11.52081000 5.64686070
6.16498313 11.52459835 15.27238327
8.65416765 2.01700735 12.47792742
10.56074250 1.92013500 8.39305834
8.64060750 1.92013500 7.02046813
10.54096434 1.81422327 13.88896176
8.64132763 0.00048526 11.17492882
10.56074250 0.00000000 9.74976345
8.64060750 0.00000000 5.64686070
9.94423354 0.00138342 15.30097870
8.61178597 5.76421393 12.58774144
10.56074250 5.76040500 8.39305834
8.64060750 5.76040500 7.02046813
10.62819500 5.73511805 13.85454544
8.64264699 3.90943987 11.10880488
10.56074250 3.84027000 9.74976345
8.64060750 3.84027000 5.64686070
11.62969671 3.76487613 14.58653534
8.61114618 9.59726668 12.58695828
10.56074250 9.60067500 8.39305834
8.64060750 9.60067500 7.02046813
10.62787933 9.62902080 13.85377521
8.63697998 7.68040974 11.18522042
10.56074250 7.68054000 9.74976345
8.64060750 7.68054000 5.64686070
11.69467024 7.68226259 14.54381055
8.65371772 13.34499800 12.47748807
10.56074250 13.44094500 8.39305834
8.64060750 13.44094500 7.02046813
10.54021119 13.55113955 13.88746909
8.64265529 11.45245842 11.10837345
10.56074250 11.52081000 9.74976345
8.64060750 11.52081000 5.64686070
11.62806782 11.60026012 14.58419776
12.49277742 1.82045987 12.49203571
14.40101250 1.92013500 8.39305834
12.48087750 1.92013500 7.02046813
14.40156596 2.00044872 13.87142732
12.47725766 0.00003748 11.04428480
14.40101250 0.00000000 9.74976345
12.48087750 0.00000000 5.64686070
0.02981217 0.00103687 14.59791531
12.52937750 5.74089320 12.37081439
14.40101250 5.76040500 8.39305834
12.48087750 5.76040500 7.02046813
14.30604201 5.74265082 13.91854689
12.47896412 3.76267811 11.11192061
14.40101250 3.84027000 9.74976345
12.48087750 3.84027000 5.64686070
13.85528970 3.83337810 15.27652228
12.52960300 9.61933226 12.37055696
14.40101250 9.60067500 8.39305834
12.48087750 9.60067500 7.02046813
14.30666290 9.61834608 13.91785364
12.48650810 7.68007932 11.05851138
14.40101250 7.68054000 9.74976345
12.48087750 7.68054000 5.64686070
13.89940934 7.68128163 15.22936954
12.49243441 13.54011444 12.49122105
14.40101250 13.44094500 8.39305834
12.48087750 13.44094500 7.02046813
14.40139668 13.36266079 13.87009153
12.47886351 11.59755749 11.11174704
14.40101250 11.52081000 9.74976345
12.48087750 11.52081000 5.64686070
13.85388078 11.52926520 15.27355008
12.47175932 9.74162028 19.78477109
12.49949789 11.58366846 20.68987112
14.16759536 8.68413650 20.25451018
11.28946323 8.98684071 20.28374315
12.44121289 9.94325765 18.30890520
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 23772
maximum and minimum number of plane-waves per node : 23772 23772
maximum number of plane-waves: 23772
maximum index in each direction:
IXMAX= 20 IYMAX= 20 IZMAX= 27
IXMIN= 0 IYMIN= -20 IZMIN= -27
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 84 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 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 155064. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. kBytes
fftplans : 24745. kBytes
grid : 58261. kBytes
one-center: 204. kBytes
wavefun : 32661. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 55
(NGX =128 NGY =128 NGZ =168)
gives a total of 92455 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 532.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1678
Maximum index for augmentation-charges 583 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0168: real time 0.0168
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.6243: real time 0.6245
SETDIJ: cpu time 0.0306: real time 0.0306
EDDAV: cpu time 10.2683: real time 10.2702
--------------------------------------------
LOOP: cpu time 10.9238: real time 10.9260
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2627449E+04 (-0.1437709E+05)
number of electron 532.0000000 magnetization
augmentation part 532.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 124.37497269
Ewald energy TEWEN = 22741.41564751
-Hartree energ DENC = -36089.93003902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.55103335
PAW double counting = 12022.78931983 -9753.50118899
entropy T*S EENTRO = -0.01462865
eigenvalues EBANDS = 621.57811103
atomic energy EATOM = 14139.28756476
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2627.44872580 eV
energy without entropy = 2627.46335445 energy(sigma->0) = 2627.45360202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------