Dear All, I am new to using Siesta. I have installed Siesta 3 to our system, and we were trying some Test runs. I have acquired a sample run from a friend and ran it to compare the results. I am using Transiesta for this test. My first run, the Electrode run, is exactly the same, the .out file I use to flush out the system output is exactly same with the sample.
However, when I run the second phase, that includes the scattering region, I end up with a problem and my run won't converge. I went through the .out files for my case and the sample. I recognized that after the following entry, our runs start to differ. New_DM. Step: 1 Initializing Density Matrix... *Warning: TSDM read from file has a different size TRANSIESTA: No TS-DensityMatrix file found TRANSIESTA: Initialization runs using diagon The elec.TSHS file is there. I don't see any other file that has to be present. This Warning does not appear in the sample run .out file but only in my file. The problem is somehow more clarified once we look into the following entry: siesta: 1 -17203.4037 -17390.3037 -17390.3037 1.3907 -6.9906 timer: Routine,Calls,Time,% = IterSCF 1 510.400 87.01 elaps: Routine,Calls,Wall,% = IterSCF 1 67.514 86.44 siesta: 2 -17199.2331 -17192.4978 -17192.4978 0.0664 -6.7745 siesta: 3 -17203.8611 -17195.1833 -17195.1833 0.1564 -7.2211 siesta: 4 -17421.4651 -17155.8094 -17155.8094 1.5248 -5.0611 siesta: 5 -47870.7899 -14290.8308 -14290.8308 17.9047-86.9153 siesta: 6 -587952.9491 207702.8292 207702.8292 26.1871******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 461.047491 siesta: 7 -1665888.2710 834710.1076 834710.1076 40.5776******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 461.048828 siesta: 8 -1666151.2923 834885.5125 834885.5125 40.5883******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 461.062600 siesta: 9 -1666175.8727 834959.1203 834959.1203 40.5280******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 461.045226 siesta: 10 -1660742.4149 831918.9038 831918.9038 39.9571******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 462.594965 siesta: 11 -1589022.4087 812183.5811 812183.5811 33.6616******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 467.029768 siesta: 12 -1838394.7537 1020260.0828 1020260.0828 39.9827******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 432.420602 siesta: 13 -2266090.6021 1167264.1830 1167264.1830 52.2963******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 433.329584 siesta: 14 -3645504.9501 2244783.9867 2244783.9867 52.4652******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 432.469152 siesta: 15 -4031151.9646 2546880.6182 2546880.6182 54.1435******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 432.459295 siesta: 16 -4040332.6834 2554005.0777 2554005.0777 54.1051******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 432.418588 siesta: 17 -4024189.5489 2540514.5799 2540514.5799 54.3196******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 432.532431 siesta: 18 -4017322.8332 2537964.4807 2537964.4807 53.8972******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 485.685367 siesta: 19 -7713161.0782 5544636.1008 5544636.1008 81.6685******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 481.639466 siesta: 20 -5567087.5426 3809614.6199 3809614.6199 69.6191******** siesta: WARNING: Qtot, Tr[D*S] = 448.000000 481.532817 There is clearly something odd going on here. Is my subroutines not correctly compiled? We have installed this program using GNU compilers, using the Intel MPI compilers as backhand and the math libraries are from Intel MKL. Thanks in advance, Dr. Kemal Bagci
