Hello all,
I have successfully performed the computation of elastic constants via anaddb of atom relaxation effects for Al-In-N system. I obtained the following in my anaddb.out file.
================================================================================
-outvars_anaddb: echo values of input variables ----------------------
Flags :
elaflag 3
instrflag 1
piezoflag 3
Miscellaneous information :
asr 1
chneut 1
================================================================================
read the DDB information and perform some checks
-begin at tcpu 0.017 and twall 0.058 sec
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 2.7755201 1.5734351-10.2444567 G(1)= 0.0756620 0.0106259 -0.0754827
R(2)= 0.1743650 9.8399457 1.5599708 G(2)= 0.0017702 0.0991060 0.0157012
R(3)= 7.6149009 -1.3159429 7.4477433 G(3)= 0.1037032 -0.0061423 0.0271528
Unit cell volume ucvol= 9.9572026E+02 bohr^3
Angles (23,13,12)= 9.00014853E+01 1.19801689E+02 9.00078154E+01 degrees
Now the whole DDB is in central memory
================================================================================
Calculation of the internal-strain tensor
-begin at tcpu 0.027 and twall 0.094sec
Force-response internal strain tensor(Unit:Hartree/bohr)
Atom dir strainxx strainyy strainzz strainyz strainxz strainxy
1 x -0.1346992 0.0175992 0.1088033 -0.0307027 0.0694040 -0.0984950
1 y -0.1086348 0.2519989 -0.0670967 0.0828559 -0.0289485 0.0212195
1 z 0.0761263 0.0684731 -0.1535957 -0.0659892 0.1032891 -0.0201916
2 x 0.1678414 -0.0046777 -0.1500832 0.0153166 -0.1742460 -0.1138286
2 y -0.1028500 0.1721381 -0.1795418 0.0930573 0.0056084 -0.0167454
2 z -0.1692131 0.0880373 0.0604486 -0.1717290 -0.1397484 0.0114334
3 x -0.0979227 0.0110779 0.0902760 -0.0104226 0.1152525 -0.1005444
3 y -0.1026119 0.2606340 -0.0889691 0.0583428 -0.0100365 0.0101233
3 z 0.1038489 0.0713697 -0.1415998 -0.0780618 0.0868438 -0.0189421
4 x 0.1433616 -0.0110433 -0.1650430 0.0639753 -0.2373040 -0.1324031
4 y -0.1347896 0.2601044 -0.1766454 0.1059535 0.0693271 0.0104161
4 z -0.2333064 0.0990291 0.1061894 -0.1806561 -0.1726420 0.0544055
5 x 0.1845387 0.0086236 -0.2113906 0.0125807 -0.1946041 -0.1664274
5 y -0.1725279 0.2685139 -0.1554368 0.0799053 0.0198102 0.0188406
5 z -0.2024968 0.0977623 0.1295983 -0.1614737 -0.2110525 0.0287584
6 x -0.1386908 0.0290543 0.1451957 -0.0124116 0.1263847 -0.1377642
6 y -0.1307078 0.2780030 -0.0444123 0.0673462 -0.0154228 0.0102170
6 z 0.1287984 0.0638550 -0.1861931 -0.0551820 0.1493629 -0.0162908
7 x 0.1262028 0.0106622 -0.1008478 0.0396262 -0.1013066 0.1152426
7 y 0.1145357 -0.2059256 0.1220567 -0.0871161 0.0388938 0.0052957
7 z -0.1030906 -0.0892304 0.1882147 0.1251922 -0.1066769 0.0396369
8 x -0.2180592 0.0220517 0.2186761 -0.0492667 0.2319798 0.1034152
8 y 0.1074430 -0.2518896 0.1070757 -0.0691013 -0.0481149 -0.0118067
8 z 0.2210082 -0.0778151 -0.1560902 0.1045397 0.1762250 -0.0477988
9 x 0.1422147 -0.0192312 -0.1339548 -0.0134976 -0.1336616 0.1263063
9 y 0.1070837 -0.2279873 0.0523455 -0.0610072 -0.0139696 0.0002967
9 z -0.1415724 -0.0834974 0.2015339 0.0648246 -0.1223411 -0.0094307
10 x -0.1516324 -0.0065554 0.1471699 -0.0496104 0.2102324 0.1112121
10 y 0.1261932 -0.2903782 0.2211241 -0.0987679 -0.0454056 -0.0052685
10 z 0.2501666 -0.0893439 -0.1179252 0.2064592 0.1551381 -0.0478880
11 x 0.1667837 -0.0241790 -0.1459866 0.0393886 -0.1117104 0.1496369
11 y 0.1322021 -0.2367664 0.0300526 -0.0587151 0.0414586 -0.0169351
11 z -0.1046515 -0.0346537 0.1439986 0.0538060 -0.1386658 0.0366999
12 x -0.1899387 -0.0333824 0.1971849 -0.0049758 0.1995794 0.1436496
12 y 0.1646641 -0.2784452 0.1794476 -0.1127534 -0.0132002 -0.0256532
12 z 0.1743825 -0.1139859 -0.0745794 0.1582702 0.2202678 -0.0103920
Displacement-response internal strain tensor (Unit:Bohr)
Atom dir strainxx strainyy strainzz strainyz strainxz strainxy
1 x -0.1060331 0.0542074 0.3135242 -0.0031589 0.1561973 0.0540067
1 y -0.1474909 0.6242993 -0.1157107 0.1559307 0.0012489 0.0675172
1 z -0.0245717 0.0670888 -0.1767421 0.1045801 0.3107369 -0.0718226
2 x 0.0607205 -0.0928512 -0.1310337 -0.0127852 -0.2119549 -0.4670210
2 y -0.2143574 0.0593969 -0.1447712 0.1345692 0.0538873 -0.0221412
2 z -0.1901678 0.2230042 -0.0341412 -0.5359585 -0.1944787 0.0102154
3 x 0.0507929 0.0753620 0.1966773 -0.0703456 0.2210055 0.0363011
3 y -0.2448173 0.6606319 -0.0899144 0.0494483 -0.0509417 0.0379514
3 z 0.3037473 0.0594113 -0.2757941 0.1112043 0.1415724 0.0047121
4 x 0.1362587 0.0172168 -0.8108559 0.0999696 -0.8465118 -0.9179622
4 y -0.7988095 1.5338705 -0.9488000 0.5801244 0.0756973 0.0444292
4 z -0.9999162 0.6529233 0.2325343 -1.0290884 -0.4362180 0.2228430
5 x 0.4481425 -0.0398339 -0.9345799 0.2104624 -0.7047711 -0.9950269
5 y -0.9009464 1.5538243 -0.9464725 0.5611564 0.1355297 0.0767399
5 z -0.3566911 0.5471690 0.1666545 -0.9922137 -0.7588121 0.0185880
6 x -0.4439514 0.2002117 0.9465330 -0.1194879 0.5985838 -0.4527779
6 y -0.8968101 1.8833977 -0.6372965 0.4729474 -0.0945854 0.0348492
6 z 0.4141744 0.3475432 -0.9013908 -0.1443953 0.5541827 -0.0816617
7 x 0.7937608 0.2156512 -0.3006401 0.1849884 -0.4511982 0.8122340
7 y 0.7155745 -1.0259518 0.6609450 -0.4823679 0.1732464 0.0375018
7 z -0.5349658 -0.5603714 0.9632961 0.8320572 -0.5385454 0.1937553
8 x -1.1115472 0.1224732 0.6818253 -0.2077148 0.8673581 0.0262634
8 y 0.2911458 -1.1429682 0.3866004 -0.1718484 -0.1804390 -0.1384611
8 z 0.9056862 -0.1617801 -0.7388780 -0.1070586 0.6595217 -0.2459482
9 x 0.8037930 -0.0584867 -0.4632486 -0.0898244 -0.6672476 0.7944745
9 y 0.3835588 -0.9454094 0.0984095 -0.3228738 -0.0435582 -0.0247087
9 z -0.7463934 -0.4633684 1.0081928 0.4951886 -0.6071384 -0.0220854
10 x -0.7064706 -0.1141009 0.4010679 -0.1975024 0.7794065 0.0288457
10 y 0.5994797 -1.1174930 0.9084934 -0.3947472 -0.1616765 0.0054839
10 z 1.1109662 -0.0959106 -0.6429960 0.5369333 0.6244283 -0.2112258
11 x 0.9661067 -0.0814030 -0.5775591 0.1904338 -0.4764445 0.8874703
11 y 0.4880486 -1.0174867 0.0416374 -0.2302162 0.1991094 -0.0722186
11 z -0.6135064 -0.2114474 0.7117671 0.4660974 -0.7219377 0.1794462
12 x -0.8915730 -0.2984466 0.6782896 0.0149650 0.7355770 0.1931923
12 y 0.7254242 -1.0661114 0.7868795 -0.3521228 -0.1075182 -0.0469431
12 z 0.7316384 -0.4042618 -0.3125026 0.2626535 0.9666883 0.0031837
================================================================================
Calculation of the elastic and compliances tensor (Voigt notation)
-begin at tcpu 0.030 and twall 0.147sec
Elastic Tensor (clamped ion) (unit:10^2GP):
4.0477579 0.6587432 1.1088257 0.0000371 -0.0071398 -0.0938865
0.6587432 4.2531494 0.8111670 0.2222181 0.0001771 0.0319271
1.1088257 0.8111670 3.9480710 -0.2512865 0.0213367 0.0576444
0.0000371 0.2222181 -0.2512865 1.1069220 0.0625787 -0.0021259
-0.0071398 0.0001771 0.0213367 0.0625787 1.4935467 -0.0137938
-0.0938865 0.0319271 0.0576444 -0.0021259 -0.0137938 0.9681729
Elastic Tensor (relaxed ion) (unit:10^2GP):
(at fixed electric field boundary condition)
3.1061860 1.2187389 1.4601074 -0.0457209 0.0055786 -0.0044389
1.2187389 3.1850506 1.2707580 0.0620585 0.0149107 -0.0020776
1.4601074 1.2707580 3.0929778 -0.0420193 -0.0110202 -0.0110633
-0.0457209 0.0620585 -0.0420193 0.7781824 -0.0010658 0.0152542
0.0055786 0.0149107 -0.0110202 -0.0010658 0.8205155 -0.0234889
-0.0044389 -0.0020776 -0.0110633 0.0152542 -0.0234889 0.7274824
Compliance Tensor (clamped ion) (unit: 10^-2GP^-1):
0.2720296 -0.0281160 -0.0717873 -0.0107745 0.0030726 0.0316010
-0.0281160 0.2518432 -0.0476608 -0.0615636 0.0030196 -0.0082859
-0.0717873 -0.0476608 0.2884150 0.0754439 -0.0078267 -0.0225076
-0.0107745 -0.0615636 0.0754439 0.9351680 -0.0403237 -0.0020277
0.0030726 0.0030196 -0.0078267 -0.0403237 0.6714566 0.0101423
0.0316010 -0.0082859 -0.0225076 -0.0020277 0.0101423 1.0376912
Compliance Tensor (relaxed ion) (unit: 10^-2GP^-1):
(at fixed electric field boundary condition)
0.4404292 -0.1030774 -0.1652369 0.0251850 -0.0033295 -0.0007555
-0.1030774 0.4008577 -0.1166671 -0.0443230 -0.0082252 -0.0005946
-0.1652369 -0.1166671 0.4496255 0.0237830 0.0094651 0.0053033
0.0251850 -0.0443230 0.0237830 1.2918691 0.0018691 -0.0266395
-0.0033295 -0.0082252 0.0094651 0.0018691 1.2201772 0.0394580
-0.0007555 -0.0005946 0.0053033 -0.0266395 0.0394580 1.3765106
================================================================================
Calculation of the tensor related to piezoelectric effetc
(Elastic indices in Voigt notation)
-begin at tcpu 0.032 and twall 0.150sec
Proper piezoelectric constants (clamped ion) (unit:c/m^2)
0.01285100 0.32369094 0.06020616
-0.02620909 -0.56436319 -0.20559060
0.01607490 0.30259783 0.15523194
-0.00301307 -0.20413121 0.32821001
0.06490552 -0.00001255 0.01684418
0.35417034 -0.01739776 -0.00171434
piezo9 : WARNING -
Acoustic sum rule violation met : the eigenvalues of accoustic mode
are too large at Gamma point
Increase cutoff energy or k-points sampling.
The three eigenvalues are: -1.357209E-05 -4.312147E-06 -1.407577E-05
Proper piezoelectric constants (relaxed ion) (unit:c/m^2)
0.07043056 -0.72525413 -0.22092743
0.03511384 1.51962857 0.40350017
-0.12019683 -0.67132012 -0.15780295
0.03309488 0.43416876 -0.43560643
-0.18862909 0.03128424 -0.10705296
-0.50385970 0.06294887 0.03540823
-
- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.2
================================================================================
Piezoelectric coefficients for both clamped-ion and internal strain are printed. How do I activate the decomposition of internal strain eij into individual atoms contribution?
Sincerely,
Ah Hui
Decomposition of piezoelectric constants. How?
Moderators: mverstra, joaocarloscabreu