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 2024.09.13 20:45:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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 0.99 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 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
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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.310 0.477 0.122- 58 2.01
2 0.938 0.611 0.428- 66 0.48 67 1.53 56 2.49 11 2.59
3 0.689 0.472 0.258- 22 1.50 29 2.29 23 2.30
4 0.401 0.576 0.359- 58 2.13
5 0.001 0.237 0.432- 49 2.14 25 2.29 6 2.29 16 2.33
6 0.251 0.237 0.317- 5 2.29 24 2.29 8 2.33
7 0.001 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.251 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.001 0.387 0.437- 10 2.34 29 2.34 16 2.37
10 0.251 0.387 0.313- 9 2.34 28 2.34 8 2.37
11 0.077 0.518 0.453- 56 0.35 2 2.59
12 0.043 0.566 0.988- 45 2.18 57 2.38
13 0.192 0.503 0.773- 44 1.44
14 0.142 0.626 0.756- 39 1.91 31 2.17 57 2.30
15 0.251 0.237 0.817- 34 2.29 17 2.33
16 0.001 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.251 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.001 0.387 0.937- 19 2.34 38 2.34 7 2.37
19 0.251 0.387 0.813- 18 2.34 37 2.34 17 2.37 30 2.59
20 0.833 0.520 0.786- 32 1.08 40 1.15 33 1.89 46 2.21
21 0.870 0.751 0.898- 39 2.32
22 0.865 0.477 0.199- 3 1.50 23 1.64
23 0.893 0.538 0.245- 22 1.64 3 2.30
24 0.501 0.237 0.432- 6 2.29 25 2.29
25 0.751 0.237 0.317- 53 1.83 24 2.29 5 2.29 27 2.33
26 0.501 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.751 0.310 0.187- 53 2.02 25 2.33 26 2.34 7 2.34 29 2.37
28 0.501 0.387 0.437- 10 2.34 29 2.34
29 0.751 0.387 0.313- 3 2.29 9 2.34 28 2.34 27 2.37
30 0.463 0.439 0.673- 44 1.94 19 2.59
31 0.405 0.613 0.824- 14 2.17 55 2.48 33 2.50
32 0.859 0.508 0.692- 20 1.08 40 1.38 33 2.65
33 0.714 0.582 0.831- 57 1.53 40 1.69 43 1.71 20 1.89 46 2.05 31 2.50 32 2.65
34 0.501 0.237 0.932- 50 2.01 35 2.29 15 2.29 26 2.33
35 0.751 0.237 0.817- 54 1.67 73 1.69 34 2.29 36 2.33
36 0.751 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37
38 0.751 0.387 0.813- 18 2.34 37 2.34 36 2.37
39 0.033 0.693 0.779- 14 1.91 41 2.14 21 2.32 57 2.39
40 0.875 0.559 0.739- 20 1.15 32 1.38 33 1.69 57 1.91
41 0.123 0.696 0.592- 39 2.14
42 0.509 0.632 0.531-
43 0.712 0.640 0.914- 57 1.53 33 1.71
44 0.367 0.486 0.798- 13 1.44 30 1.94
45 0.021 0.622 0.140- 62 1.22 12 2.18
46 0.771 0.536 0.981- 48 0.56 33 2.05 20 2.21
47 0.588 0.608 0.122- 64 1.04
48 0.707 0.532 0.004- 46 0.56
49 0.071 0.168 0.535- 68 0.62 5 2.14
50 0.345 0.225 0.079- 34 2.01
51 0.134 0.170 0.984-
52 0.638 0.191 0.146- 71 1.01 53 1.75
53 0.815 0.234 0.154- 52 1.75 25 1.83 27 2.02
54 0.877 0.187 0.772- 73 0.10 35 1.67
55 0.310 0.669 0.999- 31 2.48
56 0.104 0.528 0.467- 11 0.35 2 2.49
57 0.874 0.618 0.849- 33 1.53 43 1.53 40 1.91 14 2.30 12 2.38 39 2.39
58 0.236 0.538 0.228- 1 2.01 4 2.13
59 0.742 0.752 0.594-
60 0.180 0.715 0.355-
61 0.258 0.564 0.078-
62 0.886 0.623 0.081- 45 1.22
63 0.743 0.649 0.170-
64 0.492 0.630 0.081- 47 1.04
65 0.691 0.452 0.938-
66 0.977 0.621 0.454- 2 0.48
67 0.121 0.631 0.459- 2 1.53
68 0.103 0.147 0.515- 49 0.62
69 0.336 0.160 0.267-
70 0.206 0.167 0.767-
71 0.591 0.195 0.059- 52 1.01
72 0.469 0.160 0.086-
73 0.888 0.188 0.776- 54 0.10 35 1.69
74 0.196 0.004 0.221-
75 0.971 0.846 0.006-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 .
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 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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.310371550 0.476659870 0.121880740
0.937930670 0.611069460 0.427804520
0.688834050 0.472145520 0.257725170
0.400889620 0.575628160 0.359450720
0.000907210 0.237357110 0.432322880
0.250907210 0.237357110 0.317337480
0.000907210 0.310274470 0.062940020
0.250907210 0.310274470 0.186720340
0.000907210 0.386778600 0.436552470
0.250907210 0.386778600 0.313107890
0.076828110 0.518490180 0.453349370
0.043111820 0.566182520 0.988413660
0.191572290 0.503363120 0.772986550
0.141653370 0.625783020 0.755709610
0.250907210 0.237357110 0.817337480
0.000907210 0.310274470 0.562940020
0.250907210 0.310274470 0.686720340
0.000907210 0.386778600 0.936552470
0.250907210 0.386778600 0.813107890
0.833377740 0.519927850 0.785783880
0.869877570 0.750776560 0.898003540
0.865001270 0.477342800 0.198571950
0.892588960 0.538467060 0.245121320
0.500907210 0.237357110 0.432322880
0.750907210 0.237357110 0.317337480
0.500907210 0.310274470 0.062940020
0.750907210 0.310274470 0.186720340
0.500907210 0.386778600 0.436552470
0.750907210 0.386778600 0.313107890
0.463053730 0.439438720 0.672940000
0.404922300 0.613301150 0.823823700
0.858842850 0.508173910 0.691801150
0.714187800 0.582169160 0.830539870
0.500907210 0.237357110 0.932322880
0.750907210 0.237357110 0.817337480
0.750907210 0.310274470 0.686720340
0.500907210 0.386778600 0.936552470
0.750907210 0.386778600 0.813107890
0.032771290 0.692960050 0.779017000
0.874608420 0.558550300 0.739018740
0.122703960 0.696199340 0.592039790
0.509414670 0.631840110 0.530563410
0.711536410 0.639599730 0.914282340
0.366764660 0.485618810 0.798143020
0.021301400 0.622356850 0.140243200
0.770600010 0.536188700 0.980899600
0.588414250 0.607514060 0.122284150
0.706593420 0.531880400 0.004157500
0.071294940 0.168420410 0.534700160
0.345093210 0.225151530 0.079138840
0.133621520 0.170263330 0.984134470
0.637570260 0.190944040 0.145808210
0.815110450 0.234026690 0.154403900
0.876630410 0.186985030 0.771986000
0.309723860 0.668963660 0.999260570
0.103618500 0.528276590 0.466780490
0.873882180 0.617550560 0.849401270
0.236206280 0.537777780 0.227602870
0.742230690 0.751848990 0.594412080
0.180220860 0.714808240 0.354991680
0.258286940 0.564133480 0.078045430
0.885976870 0.623495110 0.081181100
0.743096640 0.648704290 0.169746880
0.491886520 0.630205680 0.080554560
0.690550970 0.451797220 0.937914660
0.977002080 0.621078110 0.453835740
0.121213020 0.630591030 0.459014540
0.102993250 0.147406300 0.514547640
0.335560640 0.160193810 0.266568980
0.205646970 0.167238870 0.766611090
0.591287440 0.194806070 0.059417040
0.469247160 0.160073340 0.085755940
0.888246050 0.188142010 0.776280150
0.195614050 0.004376190 0.220567720
0.970505760 0.846044540 0.006394330
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 189
number of dos NEDOS = 301 number of ions NIONS = 75
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 = 40 14 5 15 1
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 = 2 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 = 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 -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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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
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 39
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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.31037155 0.47665987 0.12188074
0.93793067 0.61106946 0.42780452
0.68883405 0.47214552 0.25772517
0.40088962 0.57562816 0.35945072
0.00090721 0.23735711 0.43232288
0.25090721 0.23735711 0.31733748
0.00090721 0.31027447 0.06294002
0.25090721 0.31027447 0.18672034
0.00090721 0.38677860 0.43655247
0.25090721 0.38677860 0.31310789
0.07682811 0.51849018 0.45334937
0.04311182 0.56618252 0.98841366
0.19157229 0.50336312 0.77298655
0.14165337 0.62578302 0.75570961
0.25090721 0.23735711 0.81733748
0.00090721 0.31027447 0.56294002
0.25090721 0.31027447 0.68672034
0.00090721 0.38677860 0.93655247
0.25090721 0.38677860 0.81310789
0.83337774 0.51992785 0.78578388
0.86987757 0.75077656 0.89800354
0.86500127 0.47734280 0.19857195
0.89258896 0.53846706 0.24512132
0.50090721 0.23735711 0.43232288
0.75090721 0.23735711 0.31733748
0.50090721 0.31027447 0.06294002
0.75090721 0.31027447 0.18672034
0.50090721 0.38677860 0.43655247
0.75090721 0.38677860 0.31310789
0.46305373 0.43943872 0.67294000
0.40492230 0.61330115 0.82382370
0.85884285 0.50817391 0.69180115
0.71418780 0.58216916 0.83053987
0.50090721 0.23735711 0.93232288
0.75090721 0.23735711 0.81733748
0.75090721 0.31027447 0.68672034
0.50090721 0.38677860 0.93655247
0.75090721 0.38677860 0.81310789
0.03277129 0.69296005 0.77901700
0.87460842 0.55855030 0.73901874
0.12270396 0.69619934 0.59203979
0.50941467 0.63184011 0.53056341
0.71153641 0.63959973 0.91428234
0.36676466 0.48561881 0.79814302
0.02130140 0.62235685 0.14024320
0.77060001 0.53618870 0.98089960
0.58841425 0.60751406 0.12228415
0.70659342 0.53188040 0.00415750
0.07129494 0.16842041 0.53470016
0.34509321 0.22515153 0.07913884
0.13362152 0.17026333 0.98413447
0.63757026 0.19094404 0.14580821
0.81511045 0.23402669 0.15440390
0.87663041 0.18698503 0.77198600
0.30972386 0.66896366 0.99926057
0.10361850 0.52827659 0.46678049
0.87388218 0.61755056 0.84940127
0.23620628 0.53777778 0.22760287
0.74223069 0.75184899 0.59441208
0.18022086 0.71480824 0.35499168
0.25828694 0.56413348 0.07804543
0.88597687 0.62349511 0.08118110
0.74309664 0.64870429 0.16974688
0.49188652 0.63020568 0.08055456
0.69055097 0.45179722 0.93791466
0.97700208 0.62107811 0.45383574
0.12121302 0.63059103 0.45901454
0.10299325 0.14740630 0.51454764
0.33556064 0.16019381 0.26656898
0.20564697 0.16723887 0.76661109
0.59128744 0.19480607 0.05941704
0.46924716 0.16007334 0.08575594
0.88824605 0.18814201 0.77628015
0.19561405 0.00437619 0.22056772
0.97050576 0.84604454 0.00639433
position of ions in cartesian coordinates (Angst):
2.37840822 12.07198320 1.32085327
7.18745652 15.47606736 4.63622881
5.27860421 11.95765187 2.79303468
3.07205725 14.57847391 3.89546091
0.00695204 6.01135364 4.68519545
1.92272704 6.01135364 3.43906878
0.00695204 7.85807328 0.68209736
1.92272704 7.85807328 2.02353687
0.00695204 9.79563218 4.73103262
1.92272704 9.79563218 3.39323161
0.58874149 13.13138600 4.91306499
0.33037019 14.33925174 10.71169582
1.46803762 12.74827505 8.37705622
1.08550394 15.84870592 8.18982153
1.92272704 6.01135364 8.85769878
0.00695204 7.85807328 6.10072736
1.92272704 7.85807328 7.44216687
0.00695204 9.79563218 10.14966262
1.92272704 9.79563218 8.81186161
6.38625696 13.16779671 8.51574421
6.66595881 19.01431731 9.73189784
6.62859123 12.08927922 2.15197585
6.83999846 13.63732445 2.65644348
3.83850204 6.01135364 4.68519545
5.75427704 6.01135364 3.43906878
3.83850204 7.85807328 0.68209736
5.75427704 7.85807328 2.02353687
3.83850204 9.79563218 4.73103262
5.75427704 9.79563218 3.39323161
3.54842704 11.12931291 7.29282574
3.10296008 15.53258759 8.92799163
6.58139864 12.87011408 7.49722893
5.47289253 14.74413258 9.00077651
3.83850204 6.01135364 10.10382545
5.75427704 6.01135364 8.85769878
5.75427704 7.85807328 7.44216687
3.83850204 9.79563218 10.14966262
5.75427704 9.79563218 8.81186161
0.25112967 17.55004482 8.44240977
6.70221178 14.14595661 8.00893823
0.94029272 17.63208372 6.41608913
3.90369556 16.00210899 5.74985362
5.45257466 16.19863068 9.90831543
2.81055427 12.29887911 8.64968342
0.16323476 15.76193405 1.51985202
5.90518494 13.57962225 10.63026400
4.50907724 15.38602259 1.32522513
5.41469604 13.47050939 0.04505591
0.54634025 4.26544899 5.79468466
2.64448378 5.70223268 0.85764819
1.02395507 4.31212315 10.66532113
4.88576466 4.83588695 1.58016148
6.24627289 5.92700676 1.67331521
6.71770649 4.73562027 8.36621300
2.37344491 16.94230745 10.82924660
0.79403893 13.37923857 5.05862153
6.69664653 15.64020899 9.20518241
1.81007234 13.61986761 2.46659148
5.68778800 19.04147789 6.44179826
1.38105047 18.10337645 3.84713713
1.97927865 14.28735734 0.84579862
6.78932935 15.79076185 0.87978069
5.69442386 16.42921459 1.83959107
3.76937559 15.96071509 0.87299071
5.29176114 11.44230675 10.16442503
7.48686464 15.72954843 4.91833591
0.92886749 15.97047454 4.97445991
0.78924757 3.73324144 5.57628656
2.57143474 4.05710047 2.88887734
1.57589330 4.23552507 8.30796370
4.53109478 4.93369749 0.64391791
3.59588791 4.05404942 0.92935942
6.80671831 4.76492217 8.41274982
1.49901003 0.11083226 2.39034973
7.43708269 21.42709323 0.06929702
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 477791. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8423. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. 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 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2364
Maximum index for augmentation-charges 1508 (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 : 3168
total energy-change (2. order) : 0.3657127E+04 (-0.1029518E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -34937.99692473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.39107200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00733511
eigenvalues EBANDS = -475.02228230
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3657.12730171 eV
energy without entropy = 3657.11996660 energy(sigma->0) = 3657.12485667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.1962547E+04 (-0.1886552E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -34937.99692473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.39107200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02597779
eigenvalues EBANDS = -2437.53559575
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1694.58067536 eV
energy without entropy = 1694.60665315 energy(sigma->0) = 1694.58933462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4626
total energy-change (2. order) :-0.3795197E+03 (-0.3592903E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -34937.99692473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.39107200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.02519897
eigenvalues EBANDS = -2817.10646333
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.06098454 eV
energy without entropy = 1315.03578557 energy(sigma->0) = 1315.05258488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) :-0.2930414E+02 (-0.2860188E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -34937.99692473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.39107200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01114540
eigenvalues EBANDS = -2846.39654707
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1285.75684723 eV
energy without entropy = 1285.74570183 energy(sigma->0) = 1285.75313210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) :-0.1101612E+01 (-0.1091297E+01)
number of electron 299.0000055 magnetization 0.4107332
augmentation part -2.9140783 magnetization 0.3338346
Broyden mixing:
rms(total) = 0.17140E+03 rms(broyden)= 0.17140E+03
rms(prec ) = 0.17143E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -34937.99692473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.39107200
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01078376
eigenvalues EBANDS = -2847.49779760
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1284.65523506 eV
energy without entropy = 1284.64445130 energy(sigma->0) = 1284.65164047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) : 0.3062329E+02 (-0.9395124E+02)
number of electron 299.0000059 magnetization 0.3835585
augmentation part -7.4551451 magnetization 0.2979840
Broyden mixing:
rms(total) = 0.35488E+02 rms(broyden)= 0.35488E+02
rms(prec ) = 0.35849E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35522.59563865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.09426570
PAW double counting = 1221230.75248662 -1220567.68557419
entropy T*S EENTRO = -0.01787807
eigenvalues EBANDS = -2250.35993232
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.27852008 eV
energy without entropy = 1315.29639815 energy(sigma->0) = 1315.28447944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.2406035E+03 (-0.1442677E+03)
number of electron 299.0000077 magnetization 0.3463862
augmentation part -5.2854016 magnetization 0.4108956
Broyden mixing:
rms(total) = 0.87974E+02 rms(broyden)= 0.87973E+02
rms(prec ) = 0.88727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9849
1.5419 0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35222.42261092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.17500095
PAW double counting = 1241323.84752743 -1240660.19072960
entropy T*S EENTRO = -0.00892005
eigenvalues EBANDS = -2777.81606156
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1074.67499726 eV
energy without entropy = 1074.68391731 energy(sigma->0) = 1074.67797061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5238
total energy-change (2. order) :-0.1279359E+03 (-0.6752666E+03)
number of electron 298.9999972 magnetization 0.3540707
augmentation part -4.7944478 magnetization -0.4635881
Broyden mixing:
rms(total) = 0.26581E+02 rms(broyden)= 0.26580E+02
rms(prec ) = 0.30229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
1.8464 0.4992 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35347.18485758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.91446988
PAW double counting = 2121639.45096918 -2120978.26595956
entropy T*S EENTRO = -0.02175037
eigenvalues EBANDS = -2780.24456846
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.73909409 eV
energy without entropy = 946.76084446 energy(sigma->0) = 946.74634421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) : 0.4564620E+03 (-0.3659873E+03)
number of electron 299.0000058 magnetization 0.3191163
augmentation part -1.6661555 magnetization 0.5166316
Broyden mixing:
rms(total) = 0.13945E+02 rms(broyden)= 0.13944E+02
rms(prec ) = 0.14181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7958
1.8423 0.4092 0.4659 0.4659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35065.93654465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.50241479
PAW double counting = 2500968.21016831 -2500306.27061425
entropy T*S EENTRO = 0.00215815
eigenvalues EBANDS = -2602.39723005
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1403.20114330 eV
energy without entropy = 1403.19898515 energy(sigma->0) = 1403.20042391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4347
total energy-change (2. order) :-0.5321201E+02 (-0.8274031E+02)
number of electron 299.0000096 magnetization 0.3038465
augmentation part -4.4402875 magnetization 0.2794163
Broyden mixing:
rms(total) = 0.16215E+02 rms(broyden)= 0.16214E+02
rms(prec ) = 0.17226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
2.0043 0.5050 0.5050 0.4814 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35257.40232174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.83595178
PAW double counting = 2589447.33838050 -2588787.74110919
entropy T*S EENTRO = -0.00656783
eigenvalues EBANDS = -2473.12599154
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1349.98913296 eV
energy without entropy = 1349.99570080 energy(sigma->0) = 1349.99132224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.5474313E+01 (-0.2589063E+02)
number of electron 299.0000048 magnetization 0.2859078
augmentation part -4.5284619 magnetization 0.2654365
Broyden mixing:
rms(total) = 0.22828E+02 rms(broyden)= 0.22828E+02
rms(prec ) = 0.23480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
1.6365 0.5486 0.5486 0.6026 0.3546 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35346.16236815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.60943521
PAW double counting = 2706595.61046111 -2705936.97074603
entropy T*S EENTRO = 0.02771671
eigenvalues EBANDS = -2390.69046941
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1344.51482044 eV
energy without entropy = 1344.48710373 energy(sigma->0) = 1344.50558154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.1092459E+02 (-0.1748213E+02)
number of electron 299.0000068 magnetization 0.2792537
augmentation part -6.7382392 magnetization 0.1302279
Broyden mixing:
rms(total) = 0.11923E+02 rms(broyden)= 0.11922E+02
rms(prec ) = 0.13722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6154
1.3239 0.7211 0.7211 0.4936 0.4936 0.3727 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35344.06982237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.02461128
PAW double counting = 2396056.37696533 -2395398.57809745
entropy T*S EENTRO = -0.03370695
eigenvalues EBANDS = -2407.22050840
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1333.59023243 eV
energy without entropy = 1333.62393938 energy(sigma->0) = 1333.60146808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) : 0.4756319E+02 (-0.6985354E+01)
number of electron 299.0000071 magnetization 0.2781933
augmentation part -5.7499662 magnetization 0.2603586
Broyden mixing:
rms(total) = 0.11196E+02 rms(broyden)= 0.11195E+02
rms(prec ) = 0.11697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5633
1.2683 0.7926 0.7926 0.4700 0.4700 0.3738 0.1696 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35394.04412055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.46037446
PAW double counting = 2171979.96604943 -2171321.72407005
entropy T*S EENTRO = 0.01638849
eigenvalues EBANDS = -2308.61198713
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1381.15342564 eV
energy without entropy = 1381.13703715 energy(sigma->0) = 1381.14796281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.3058208E+00 (-0.1929909E+01)
number of electron 299.0000075 magnetization 0.2732436
augmentation part -5.7401591 magnetization 0.2157766
Broyden mixing:
rms(total) = 0.13520E+02 rms(broyden)= 0.13520E+02
rms(prec ) = 0.13945E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5890
1.9674 0.6178 0.6178 0.4501 0.4567 0.4567 0.2109 0.2618 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35392.39943780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.52564916
PAW double counting = 2154241.38927603 -2153583.13059627
entropy T*S EENTRO = 0.00442731
eigenvalues EBANDS = -2310.63250458
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1380.84760484 eV
energy without entropy = 1380.84317753 energy(sigma->0) = 1380.84612907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4446
total energy-change (2. order) :-0.2812625E+01 (-0.1134765E+01)
number of electron 299.0000074 magnetization 0.2769739
augmentation part -6.0309459 magnetization 0.2177098
Broyden mixing:
rms(total) = 0.99826E+01 rms(broyden)= 0.99824E+01
rms(prec ) = 0.10543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
2.4392 0.8168 0.8168 0.6873 0.3684 0.3684 0.3876 0.3876 0.2919 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35435.37342266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.46049314
PAW double counting = 2391485.09301207 -2390827.56608851
entropy T*S EENTRO = 0.01376107
eigenvalues EBANDS = -2270.68356626
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1378.03497985 eV
energy without entropy = 1378.02121878 energy(sigma->0) = 1378.03039282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.1255744E+02 (-0.2038211E+02)
number of electron 299.0000086 magnetization 0.3574357
augmentation part -4.9314247 magnetization -0.5019063
Broyden mixing:
rms(total) = 0.16649E+02 rms(broyden)= 0.16649E+02
rms(prec ) = 0.16926E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.3961 1.0504 1.0504 0.7312 0.3818 0.3818 0.4274 0.4274 0.3533 0.3533
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35371.57213072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.20762447
PAW double counting = 2817149.03542931 -2816491.32409743
entropy T*S EENTRO = -0.03487814
eigenvalues EBANDS = -2343.92519604
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1365.47754246 eV
energy without entropy = 1365.51242060 energy(sigma->0) = 1365.48916850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.1700979E+02 (-0.1441065E+02)
number of electron 299.0000076 magnetization 0.3741006
augmentation part -3.7139369 magnetization 0.3173250
Broyden mixing:
rms(total) = 0.19686E+02 rms(broyden)= 0.19686E+02
rms(prec ) = 0.19841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
2.2394 1.2467 0.9602 0.9602 0.3759 0.3759 0.4356 0.4356 0.4752 0.3358
0.3358 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35286.63574805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.14203887
PAW double counting = 2900865.17798556 -2900207.34758154
entropy T*S EENTRO = 0.01004152
eigenvalues EBANDS = -2445.96977241
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1348.46775495 eV
energy without entropy = 1348.45771343 energy(sigma->0) = 1348.46440778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) : 0.3799543E+01 (-0.2874998E+01)
number of electron 299.0000091 magnetization 0.4896679
augmentation part -4.0353215 magnetization -1.4721012
Broyden mixing:
rms(total) = 0.20280E+02 rms(broyden)= 0.20279E+02
rms(prec ) = 0.20455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7641
2.3844 2.3844 0.6840 0.6840 0.7047 0.7047 0.3780 0.3780 0.3588 0.3588
0.3350 0.3350 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35484.04651524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.29759450
PAW double counting = 2861123.24382690 -2860466.49364437
entropy T*S EENTRO = -0.03718241
eigenvalues EBANDS = -2245.78757214
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1352.26729823 eV
energy without entropy = 1352.30448064 energy(sigma->0) = 1352.27969237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) : 0.1396871E+02 (-0.4503703E+01)
number of electron 299.0000062 magnetization 0.5445525
augmentation part -4.6354107 magnetization -1.9700796
Broyden mixing:
rms(total) = 0.20052E+02 rms(broyden)= 0.20052E+02
rms(prec ) = 0.20166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
2.6485 2.2490 0.6595 0.6595 0.7757 0.7757 0.3811 0.3811 0.3826 0.3826
0.3381 0.2512 0.2824 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35511.76537721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.27493946
PAW double counting = 2761618.48948048 -2760962.79302613
entropy T*S EENTRO = -0.02088294
eigenvalues EBANDS = -2209.03991429
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1366.23601036 eV
energy without entropy = 1366.25689330 energy(sigma->0) = 1366.24297134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) : 0.9303163E+01 (-0.2277777E+01)
number of electron 299.0000073 magnetization 0.5587338
augmentation part -4.7166792 magnetization -1.4608550
Broyden mixing:
rms(total) = 0.19402E+02 rms(broyden)= 0.19402E+02
rms(prec ) = 0.19512E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
2.5400 2.5400 0.6844 0.6844 0.7516 0.7516 0.3789 0.3789 0.4057 0.4057
0.3346 0.3346 0.3195 0.3195 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35539.16104739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.12118598
PAW double counting = 2735359.12007688 -2734703.78023845
entropy T*S EENTRO = -0.01506700
eigenvalues EBANDS = -2173.83652745
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1375.53917357 eV
energy without entropy = 1375.55424057 energy(sigma->0) = 1375.54419590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3861
total energy-change (2. order) : 0.9461099E+01 (-0.5155232E+00)
number of electron 299.0000063 magnetization 0.5996047
augmentation part -4.8205325 magnetization -1.6976259
Broyden mixing:
rms(total) = 0.18687E+02 rms(broyden)= 0.18687E+02
rms(prec ) = 0.18785E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7351
2.5943 2.5943 0.7199 0.7199 0.7346 0.7346 0.5313 0.5313 0.3719 0.3719
0.3672 0.3672 0.3233 0.3233 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35536.24272431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.70961230
PAW double counting = 2674191.07004709 -2673535.81249391
entropy T*S EENTRO = -0.01497518
eigenvalues EBANDS = -2167.79998406
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1385.00027293 eV
energy without entropy = 1385.01524811 energy(sigma->0) = 1385.00526465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) : 0.1078563E+02 (-0.2877536E+01)
number of electron 299.0000059 magnetization 0.6134675
augmentation part -4.8463427 magnetization -1.4092120
Broyden mixing:
rms(total) = 0.16900E+02 rms(broyden)= 0.16900E+02
rms(prec ) = 0.16992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
2.6190 2.6190 0.7861 0.7861 0.7198 0.7198 0.6199 0.6199 0.3748 0.3748
0.3732 0.3732 0.3188 0.3188 0.2425 0.2528 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25421.88516710
-Hartree energ DENC = -35573.22180323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.75794892
PAW double counting = 2568860.91038802 -2568205.67071532
entropy T*S EENTRO = 0.00221367
eigenvalues EBANDS = -2121.08292484
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1395.78589821 eV
energy without entropy = 1395.78368455 energy(sigma->0) = 1395.78516033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------