1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
|
Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:59
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 1 processors
--------------------------- All-electron run ----------------------------
Pd
scalar relativistic calculation
atomic number is 46.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1235 r(mesh) = 99.12271 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -1776.1961 -888.0981 -24166.3773
2 0 2S 1( 2.00) -259.3229 -129.6614 -3528.2674
2 1 2P 1( 6.00) -232.4914 -116.2457 -3163.2069
3 0 3S 1( 2.00) -46.7496 -23.3748 -636.0610
3 1 3P 1( 6.00) -37.9302 -18.9651 -516.0663
4 0 4S 1( 2.00) -6.2717 -3.1359 -85.3312
4 1 4P 1( 6.00) -3.7630 -1.8815 -51.1986
3 2 3D 1(10.00) -23.9242 -11.9621 -325.5047
5 0 5S 1( 0.00) -0.2441 -0.1221 -3.3218
4 2 4D 1(10.00) -0.2975 -0.1487 -4.0476
5 1 5P 1( 0.00) -0.0230 -0.0115 -0.3132
eps = 2.4E-15 iter = 29
Etot = -10091.788212 Ry, -5045.894106 Ha, -137305.761443 eV
Ekin = 10467.765637 Ry, 5233.882818 Ha, 142421.194451 eV
Encl = -24386.667199 Ry, -12193.333600 Ha, -331797.481116 eV
Eh = 4114.946397 Ry, 2057.473198 Ha, 55986.692986 eV
Exc = -287.833047 Ry, -143.916523 Ha, -3916.167764 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0319 <r2> = 0.0014 r(max) = 0.0207
s(1S/2S) = -0.011012
s(1S/3S) = -0.004533
s(1S/4S) = -0.001930
s(1S/5S) = -0.000460
s(2S/2S) = 1.000000 <r> = 0.1383 <r2> = 0.0226 r(max) = 0.1175
s(2S/3S) = -0.002760
s(2S/4S) = -0.001135
s(2S/5S) = -0.000269
s(2P/2P) = 1.000000 <r> = 0.1206 <r2> = 0.0178 r(max) = 0.0938
s(2P/3P) = -0.002255
s(2P/4P) = -0.000848
s(2P/5P) = -0.000104
s(3S/3S) = 1.000000 <r> = 0.3793 <r2> = 0.1646 r(max) = 0.3401
s(3S/4S) = -0.000745
s(3S/5S) = -0.000173
s(3P/3P) = 1.000000 <r> = 0.3787 <r2> = 0.1666 r(max) = 0.3358
s(3P/4P) = -0.000612
s(3P/5P) = -0.000074
s(4S/4S) = 1.000000 <r> = 0.9469 <r2> = 1.0171 r(max) = 0.8469
s(4S/5S) = -0.000102
s(4P/4P) = 1.000000 <r> = 1.0444 <r2> = 1.2533 r(max) = 0.9129
s(4P/5P) = -0.000043
s(3D/3D) = 1.000000 <r> = 0.3576 <r2> = 0.1526 r(max) = 0.2819
s(3D/4D) = -0.000337
s(5S/5S) = 1.000000 <r> = 3.4552 <r2> = 14.0373 r(max) = 2.6748
s(4D/4D) = 1.000000 <r> = 1.5904 <r2> = 3.2563 r(max) = 1.1012
s(5P/5P) = 1.000000 <r> = 6.4148 <r2> = 52.0942 r(max) = 4.5216
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local pot.: lloc=1, matching radius rcloc = 2.4500
Computing core charge for nlcc:
r > 1.82 : true rho core
r < 1.82 : rho core = a sin(br)/r a= 1.48 b= 1.52
Integrated core pseudo-charge : 2.14
Wfc 4D rcut= 2.006 Using Troullier-Martins method
Wfc-us 4D rcutus= 2.451 Estimated cut-off energy= 19.61 Ry
Wfc 4D rcut= 2.006 Using Troullier-Martins method
Wfc-us 4D rcutus= 2.451 Estimated cut-off energy= 33.69 Ry
Wfc 5S rcut= 2.006 Using Troullier-Martins method
Wfc-us 5S rcutus= 2.451 Estimated cut-off energy= 7.19 Ry
Wfc 5S rcut= 2.006 Using Troullier-Martins method
Wfc-us 5S rcutus= 2.451 Estimated cut-off energy= 7.73 Ry
Wfc 5P rcut= 2.006 Using Troullier-Martins method
Wfc-us 5P rcutus= 2.576 Estimated cut-off energy= 10.53 Ry
Wfc 5P rcut= 2.006 Using Troullier-Martins method
Wfc-us 5P rcutus= 2.576 Estimated cut-off energy= 11.82 Ry
The bmat matrix
-1.60155 -1.65196 0.00000 0.00000 0.00000 0.00000
-1.52590 -2.28361 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.07690 -0.08697 0.00000 0.00000
0.00000 0.00000 -0.11477 -0.12989 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00064 0.00386
0.00000 0.00000 0.00000 0.00000 -0.00366 -0.00585
The bmat + epsilon qq matrix
-1.74108 -1.75165 0.00000 0.00000 0.00000 0.00000
-1.46000 -2.29645 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06549 -0.09755 0.00000 0.00000
0.00000 0.00000 -0.09755 -0.14587 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00065 -0.00368
0.00000 0.00000 0.00000 0.00000 -0.00349 -0.05319
The qq matrix
0.46902 -0.22152 0.00000 0.00000 0.00000 0.00000
-0.22152 -0.02852 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.04675 -0.07056 0.00000 0.00000
0.00000 0.00000 -0.07056 -0.10649 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00754
0.00000 0.00000 0.00000 0.00000 -0.00754 -0.04735
multipoles (all-electron charge) - (pseudo charge)
ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5
1 2: 1 2 0.4690 0.0000 0.5666 0.0000 0.9358
2 2: 1 2 0.1685 0.0000 0.1107 0.0000 0.0369
2 2: 2 2 -0.0285 0.0000 -0.1241 0.0000 -0.3014
3 0: 1 2 0.0000 0.0000 0.1149
3 0: 2 2 0.0000 0.0000 0.2196
3 0: 3 0 -0.0467
4 0: 1 2 0.0000 0.0000 0.1588
4 0: 2 2 0.0000 0.0000 0.3181
4 0: 3 0 -0.0706
4 0: 4 0 -0.1065
5 1: 1 2 0.0000 -0.0721 0.0000 -0.0964
5 1: 2 2 0.0000 -0.0741 0.0000 -0.1173
5 1: 3 0 0.0000 0.0239
5 1: 4 0 0.0000 0.0355
5 1: 5 1 -0.0005 0.0000 -0.0142
6 1: 1 2 0.0000 -0.2411 0.0000 -0.3087
6 1: 2 2 0.0000 -0.2808 0.0000 -0.4454
6 1: 3 0 0.0000 0.1008
6 1: 4 0 0.0000 0.1494
6 1: 5 1 -0.0074 0.0000 -0.0588
6 1: 6 1 -0.0473 0.0000 -0.2397
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 18.73 Ry
Estimated PAW energy = -330.870469 Ryd
The PAW screened D coefficients
-1.74108 -1.57604 0.00000 0.00000 0.00000 0.00000
-1.57604 -2.29645 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06549 -0.09754 0.00000 0.00000
0.00000 0.00000 -0.09754 -0.14587 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00065 -0.00349
0.00000 0.00000 0.00000 0.00000 -0.00349 -0.05320
The PAW descreened D coefficients (US)
-2.03959 -1.75104 0.00000 0.00000 0.00000 0.00000
-1.75104 -2.31429 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08325 -0.11879 0.00000 0.00000
0.00000 0.00000 -0.11879 -0.17008 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01130 -0.04430
0.00000 0.00000 0.00000 0.00000 -0.04430 -0.19094
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
Pd
scalar relativistic calculation
atomic number is 46.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1235 r(mesh) = 99.12271 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -1776.1961 -888.0981 -24166.3773
2 0 2S 1( 2.00) -259.3229 -129.6614 -3528.2674
2 1 2P 1( 6.00) -232.4914 -116.2457 -3163.2069
3 0 3S 1( 2.00) -46.7496 -23.3748 -636.0610
3 1 3P 1( 6.00) -37.9302 -18.9651 -516.0663
4 0 4S 1( 2.00) -6.2717 -3.1359 -85.3312
4 1 4P 1( 6.00) -3.7630 -1.8815 -51.1986
3 2 3D 1(10.00) -23.9242 -11.9621 -325.5047
5 0 5S 1( 0.00) -0.2441 -0.1221 -3.3218
4 2 4D 1(10.00) -0.2975 -0.1487 -4.0476
5 1 5P 1( 0.00) -0.0230 -0.0115 -0.3132
eps = 2.4E-15 iter = 29
Etot = -10091.788212 Ry, -5045.894106 Ha, -137305.761443 eV
Ekin = 10467.765637 Ry, 5233.882818 Ha, 142421.194451 eV
Encl = -24386.667199 Ry, -12193.333600 Ha, -331797.481116 eV
Eh = 4114.946397 Ry, 2057.473198 Ha, 55986.692986 eV
Exc = -287.833047 Ry, -143.916523 Ha, -3916.167764 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0319 <r2> = 0.0014 r(max) = 0.0207
s(1S/2S) = -0.011012
s(1S/3S) = -0.004533
s(1S/4S) = -0.001930
s(1S/5S) = -0.000460
s(2S/2S) = 1.000000 <r> = 0.1383 <r2> = 0.0226 r(max) = 0.1175
s(2S/3S) = -0.002760
s(2S/4S) = -0.001135
s(2S/5S) = -0.000269
s(2P/2P) = 1.000000 <r> = 0.1206 <r2> = 0.0178 r(max) = 0.0938
s(2P/3P) = -0.002255
s(2P/4P) = -0.000848
s(2P/5P) = -0.000104
s(3S/3S) = 1.000000 <r> = 0.3793 <r2> = 0.1646 r(max) = 0.3401
s(3S/4S) = -0.000745
s(3S/5S) = -0.000173
s(3P/3P) = 1.000000 <r> = 0.3787 <r2> = 0.1666 r(max) = 0.3358
s(3P/4P) = -0.000612
s(3P/5P) = -0.000074
s(4S/4S) = 1.000000 <r> = 0.9469 <r2> = 1.0171 r(max) = 0.8469
s(4S/5S) = -0.000102
s(4P/4P) = 1.000000 <r> = 1.0444 <r2> = 1.2533 r(max) = 0.9129
s(4P/5P) = -0.000043
s(3D/3D) = 1.000000 <r> = 0.3576 <r2> = 0.1526 r(max) = 0.2819
s(3D/4D) = -0.000337
s(5S/5S) = 1.000000 <r> = 3.4552 <r2> = 14.0373 r(max) = 2.6748
s(4D/4D) = 1.000000 <r> = 1.5904 <r2> = 3.2563 r(max) = 1.1012
s(5P/5P) = 1.000000 <r> = 6.4148 <r2> = 52.0942 r(max) = 4.5216
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.65814
Computing logarithmic derivative in 2.65814
Computing the partial wave expansion
---------------------- Testing the pseudopotential ----------------------
Pd
scalar relativistic calculation
atomic number is 46.00 valence charge is 10.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1235 r(mesh) = 99.12271 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
3 2 4D 1(10.00) -0.29749 -0.29749 0.00000
1 0 5S 1( 0.00) -0.24415 -0.24415 0.00000
2 1 5P 1( 0.00) -0.02302 -0.02302 0.00000
eps = 7.1E-17 iter = 4
Etot = -10091.788212 Ry, -5045.894106 Ha, -137305.761443 eV
Etotps = -330.870472 Ry, -165.435236 Ha, -4501.721705 eV
Ekin = 128.414865 Ry, 64.207432 Ha, 1747.173088 eV
Encl = -229.804065 Ry, -114.902033 Ha, -3126.643315 eV
Ehrt = 58.351773 Ry, 29.175887 Ha, 793.916249 eV
Ecxc = -287.833044 Ry, -143.916522 Ha, -3916.167727 eV
(Ecc = -1.587027 Ry, -0.793514 Ha, -21.592603 eV)
---------------------- End of pseudopotential test ----------------------
|
