[SIESTA-L] Qtot convergence pb is back
Hello everybody, I've seen the posting by Salvador Barraza-Lopez of this April saying that, by moving from siesta1.3p to siesta-2.0, his SCF convergence problem "WARNING: Qtot, Tr[D*S] = ..." was gone. Well, not quite apparently: I'm using siesta-2.0.1 and stumbled on the same issue. Here's the story, any comments are most welcome. I run the SCF twice on the same configuration (yes, so stupid is my program's work flow). The 1st time I start from a well converged density matrix; everything goes fine, siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta:1 -62761.6904 -62761.6853 -62761.6853 0.0008 -2.8547 timer: Routine,Calls,Time,% = IterSCF12795.838 90.28 elaps: Routine,Calls,Wall,% = IterSCF1 466.974 90.30 siesta: E_KS(eV) = -62761.6905 Now, see what happens 2nd time siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta:1 -62232.7213 -62761.6956 -62765.8419 0.1123 -2.8559 siesta: WARNING: Qtot, Tr[D*S] = 587.00 565.139728 and after some more iterations and several of these messages the calculation turns weird. Besides the problem in itself, the bad guy seems to be the new density matrix being written right after the 1st run. Best regards, Roberto PS: in case it matters, this is a (48 + 1) atoms metallic box and the calculation is performed in parallel.
[SIESTA-L] Pseudo_for_C
Dear Siesta users, I am meeting some difficulty at creating a gga pseudo for C that include relativistic effects. In fact, I get an inconsistent behaviour in the log derivative for the channel l=0. The problem vanishes if I switch off the r flag. Here are some pieces of .inp files: 1. The .inp file without r flag pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpb 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.25 1.25 1.25 1.25 0.0 0.00 123456789012345678901234567890123456789012345678901234567890 ALL LOG DEV OK 2. same .inp file with r flag pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpbr 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.25 1.25 1.25 1.25 0.0 0.00 123456789012345678901234567890123456789012345678901234567890 LOG DEV BAD FOR L=0 3. .inp file rc was increased to 1.50 r flag present pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpbr 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.50 1.50 1.50 1.50 0.0 0.00 123456789012345678901234567890123456789012345678901234567890 LOG DEV TROUBLE FOR L=0 4. .inp file rc=1.25 r flag present rpc added and set to 0.5 pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpbr 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.25 1.25 1.25 1.25 0.0 0.50 123456789012345678901234567890123456789012345678901234567890 LOG DEV TROUBLE FOR L=0 Does anyone have a clue to solve this problem? By the way is it important? Thanks in advance for any answer. Alexandre
Re: [SIESTA-L] Pseudo_for_C
Dear Alexandre, Why do you fix the radius of all the channels to the same value? In principle the matching radius is different for each angular momentum channel. Best regards, Eduardo On 15/10/2008, at 16:00, Alexandre Lebon wrote: Dear Siesta users, I am meeting some difficulty at creating a gga pseudo for C that include relativistic effects. In fact, I get an inconsistent behaviour in the log derivative for the channel l=0. The problem vanishes if I switch off the r flag. Here are some pieces of .inp files: 1. The .inp file without r flag pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpb 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.25 1.25 1.25 1.25 0.0 0.00 123456789012345678901234567890123456789012345678901234567890 ALL LOG DEV OK 2. same .inp file with r flag pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpbr 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.25 1.25 1.25 1.25 0.0 0.00 123456789012345678901234567890123456789012345678901234567890 LOG DEV BAD FOR L=0 3. .inp file rc was increased to 1.50 r flag present pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpbr 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.50 1.50 1.50 1.50 0.0 0.00 123456789012345678901234567890123456789012345678901234567890 LOG DEV TROUBLE FOR L=0 4. .inp file rc=1.25 r flag present rpc added and set to 0.5 pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpbr 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.25 1.25 1.25 1.25 0.0 0.50 123456789012345678901234567890123456789012345678901234567890 LOG DEV TROUBLE FOR L=0 Does anyone have a clue to solve this problem? By the way is it important? Thanks in advance for any answer. Alexandre
Re: [SIESTA-L] Pseudo_for_C
Alexandre, In this case you have been unlucky with the position in real space at which you compute the logarithmic derivative. If instead of r=3.00 you use, for example, r=2.50 (second line, to the right of "tm2") you will see that it looks OK. More important than that, though, is that when you use the GGA you really need core-corrections (just a small amount of pseudo-core charge will do) to dampen the ugly oscillations of the pseudopotential near r=0. In any case, do not trust only the logarithmic derivative as a test of pseudopotential quality. See the manual for guidance in testing. Alberto On Oct 15, 2008, at 4:00 PM, Alexandre Lebon wrote: Dear Siesta users, I am meeting some difficulty at creating a gga pseudo for C that include relativistic effects. In fact, I get an inconsistent behaviour in the log derivative for the channel l=0. The problem vanishes if I switch off the r flag. Here are some pieces of .inp files: 1. The .inp file without r flag pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpb 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.25 1.25 1.25 1.25 0.0 0.00 123456789012345678901234567890123456789012345678901234567890 ALL LOG DEV OK 2. same .inp file with r flag pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpbr 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.25 1.25 1.25 1.25 0.0 0.00 123456789012345678901234567890123456789012345678901234567890 LOG DEV BAD FOR L=0 3. .inp file rc was increased to 1.50 r flag present pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpbr 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.50 1.50 1.50 1.50 0.0 0.00 123456789012345678901234567890123456789012345678901234567890 LOG DEV TROUBLE FOR L=0 4. .inp file rc=1.25 r flag present rpc added and set to 0.5 pg C TM2 Pseudopotencial GS ref tm2 3.00 Cpbr 0 14 20 2.00 21 2.00 32 0.00 43 0.00 1.25 1.25 1.25 1.25 0.0 0.50 123456789012345678901234567890123456789012345678901234567890 LOG DEV TROUBLE FOR L=0 Does anyone have a clue to solve this problem? By the way is it important? Thanks in advance for any answer. Alexandre
[SIESTA-L] Strange problem about denchar
Hello, all, In my system, there are 88 atoms. After the SCF, I can get the right siesta.WFS file. I checked and everything is good. However, when I use denchar to get the wave functions, what I get in the siesta.CON.WF* files, the value for each grid point is all zero. By the way, the charge density is also very good. I do not know what is wrong in calculating the wave functions. I tried DZP and SZ basis and I could not get the right wave functions in both cases. However, if I reduce the number of atoms to 76 or other smaller numbers, I can get the right wave functions. Do you have any ideas about this, please? Sincerely, Yusia
