On Fri, 2008-01-25 at 06:44 +0100, Lazaro Calderin wrote: > Hello everyone, > > I got the following problem with ld1.x (both 3.2 and 3.2.2). > > ld1.x runs without problem with this input file for the generation of a > psp: > > &input > title='Bi', > zed=83.0, > rel=1, > iswitch=3, > rlderiv=3.50, > eminld=-4.0, > emaxld=4.0, > deld=0.02, > nld=2, > config='[Xe] 4f14 5d10 6s2 6p3 ', > dft='LDA', > xmin=-7.0, > dx=0.01250, > rmax=155.0 > / > &inputp > pseudotype=2, > tm=.true., > file_pseudopw='Bi-lda-cc-tm.UPF', > nlcc=.true., > rcloc=1.80 > / > 2 > 6S 1 0 2.00 0.00 1.8564 1.8564 > 6P 2 1 3.00 0.00 2.4441 2.4441 > > However, for the test input file: > > &input > title='Bi', > zed=83.0, > rel=1, > iswitch=2, > config='[Xe] 4f14 5d10 6s2 6p3 ' > dft='LDA', > / > &test > nconf=1 > file_pseudo='Bi-lda-cc-tm.UPF', > configts(1)= '4f14 5d10 6s2 6p3 ' > / >
The test configuration should be 6s2 6p3 without the f and d electrons. You do not have projectors for these channels. Andrea > ld1.x fails giving these error messages > > from compute phi : info # -1 > negative determinant > > 3 ld= -0.022618 f2ae 1.185735 faenor 0.377893 > Solution not found in ascheqps for n,l= 1 0 > Solution not found in ascheqps for n,l= 2 1 > Solution not found in ascheqps for n,l= 4 3 > Solution not found in ascheqps for n,l= 3 2 > . > . > . > > Why the test of the speudopotential for the ground state performed by > ld1.x for the first file runs without problems and in testing mode the > same ground state configuration yields such errors? A bug? > > Thanks, L. > > > -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it
