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[求助]
在计算ZrO2的收敛测试时出现问题
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| 按照教程练习计算ZrO2的收敛测试，但是没能得出 total energy，下面贴出log。 |
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================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 30 mkmem = 60 mpssoang= 3 mpw = 1124 mqgrid = 3001 natom = 3 nfft = 27000 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 17.552 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 9.263 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 9.2635 MBytes. memana : allocated an array of 9.263 Mbytes, for testing purposes. memana : allocated 17.552 Mbytes, for testing purposes. The job will continue. DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 32 mkmem = 60 mpssoang= 3 mpw = 1282 mqgrid = 3001 natom = 3 nfft = 32768 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 20.344 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 10.565 Mbytes ; DEN or POT disk file : 0.252 Mbytes. ================================================================================ Biggest array : cg(disk), with 10.5654 MBytes. memana : allocated an array of 10.565 Mbytes, for testing purposes. memana : allocated 20.344 Mbytes, for testing purposes. The job will continue. DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 32 mkmem = 60 mpssoang= 3 mpw = 1436 mqgrid = 3001 natom = 3 nfft = 32768 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 21.771 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 11.834 Mbytes ; DEN or POT disk file : 0.252 Mbytes. ================================================================================ Biggest array : cg(disk), with 11.8343 MBytes. memana : allocated an array of 11.834 Mbytes, for testing purposes. memana : allocated 21.771 Mbytes, for testing purposes. The job will continue. DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 36 mkmem = 60 mpssoang= 3 mpw = 1604 mqgrid = 3001 natom = 3 nfft = 46656 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 26.525 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 13.219 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ Biggest array : cg(disk), with 13.2186 MBytes. memana : allocated an array of 13.219 Mbytes, for testing purposes. memana : allocated 26.525 Mbytes, for testing purposes. The job will continue. DATASET 6 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 36 mkmem = 60 mpssoang= 3 mpw = 1798 mqgrid = 3001 natom = 3 nfft = 46656 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 28.322 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 14.817 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ Biggest array : cg(disk), with 14.8171 MBytes. memana : allocated an array of 14.817 Mbytes, for testing purposes. memana : allocated 28.322 Mbytes, for testing purposes. The job will continue. DATASET 7 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 36 mkmem = 60 mpssoang= 3 mpw = 1960 mqgrid = 3001 natom = 3 nfft = 46656 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 29.823 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 16.152 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ Biggest array : cg(disk), with 16.1519 MBytes. memana : allocated an array of 16.152 Mbytes, for testing purposes. memana : allocated 29.823 Mbytes, for testing purposes. The job will continue. DATASET 8 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 8. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 36 mkmem = 60 mpssoang= 3 mpw = 2153 mqgrid = 3001 natom = 3 nfft = 46656 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 31.612 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 17.742 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ Biggest array : cg(disk), with 17.7422 MBytes. memana : allocated an array of 17.742 Mbytes, for testing purposes. memana : allocated 31.612 Mbytes, for testing purposes. The job will continue. DATASET 9 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 9. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 40 mkmem = 60 mpssoang= 3 mpw = 2331 mqgrid = 3001 natom = 3 nfft = 64000 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 37.250 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 19.209 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.2088 MBytes. memana : allocated an array of 19.209 Mbytes, for testing purposes. memana : allocated 37.250 Mbytes, for testing purposes. The job will continue. DATASET 10 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 10. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 40 mkmem = 60 mpssoang= 3 mpw = 2546 mqgrid = 3001 natom = 3 nfft = 64000 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 39.243 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 20.980 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ Biggest array : cg(disk), with 20.9804 MBytes. memana : allocated an array of 20.980 Mbytes, for testing purposes. memana : allocated 39.243 Mbytes, for testing purposes. The job will continue. DATASET 11 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 40 mkmem = 60 mpssoang= 3 mpw = 2732 mqgrid = 3001 natom = 3 nfft = 64000 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 40.966 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 22.513 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ Biggest array : cg(disk), with 22.5130 MBytes. memana : allocated an array of 22.513 Mbytes, for testing purposes. memana : allocated 40.966 Mbytes, for testing purposes. The job will continue. DATASET 12 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 40 mkmem = 60 mpssoang= 3 mpw = 2937 mqgrid = 3001 natom = 3 nfft = 64000 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 42.866 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 24.202 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ Biggest array : cg(disk), with 24.2021 MBytes. memana : allocated an array of 24.202 Mbytes, for testing purposes. memana : allocated 42.866 Mbytes, for testing purposes. The job will continue. DATASET 13 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 45 mkmem = 60 mpssoang= 3 mpw = 3148 mqgrid = 3001 natom = 3 nfft = 91125 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 50.932 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 25.941 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ Biggest array : cg(disk), with 25.9407 MBytes. memana : allocated an array of 25.941 Mbytes, for testing purposes. memana : allocated 50.932 Mbytes, for testing purposes. The job will continue. DATASET 14 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 14. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 45 mkmem = 60 mpssoang= 3 mpw = 3372 mqgrid = 3001 natom = 3 nfft = 91125 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 53.007 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 27.786 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ Biggest array : cg(disk), with 27.7864 MBytes. memana : allocated an array of 27.786 Mbytes, for testing purposes. memana : allocated 53.007 Mbytes, for testing purposes. The job will continue. DATASET 15 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 15. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 45 mkmem = 60 mpssoang= 3 mpw = 3593 mqgrid = 3001 natom = 3 nfft = 91125 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 55.055 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 29.607 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ Biggest array : cg(disk), with 29.6074 MBytes. memana : allocated an array of 29.607 Mbytes, for testing purposes. memana : allocated 55.055 Mbytes, for testing purposes. The job will continue. DATASET 16 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 16. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 45 mkmem = 60 mpssoang= 3 mpw = 3816 mqgrid = 3001 natom = 3 nfft = 91125 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 57.121 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 31.445 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ Biggest array : cg(disk), with 31.4449 MBytes. memana : allocated an array of 31.445 Mbytes, for testing purposes. memana : allocated 57.121 Mbytes, for testing purposes. The job will continue. DATASET 17 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 17. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 48 mkmem = 60 mpssoang= 3 mpw = 4042 mqgrid = 3001 natom = 3 nfft = 110592 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 63.814 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 33.307 Mbytes ; DEN or POT disk file : 0.846 Mbytes. ================================================================================ Biggest array : cg(disk), with 33.3071 MBytes. memana : allocated an array of 33.307 Mbytes, for testing purposes. memana : allocated 63.814 Mbytes, for testing purposes. The job will continue. DATASET 18 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 18. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 48 mkmem = 60 mpssoang= 3 mpw = 4282 mqgrid = 3001 natom = 3 nfft = 110592 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 66.038 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 35.285 Mbytes ; DEN or POT disk file : 0.846 Mbytes. ================================================================================ Biggest array : cg(disk), with 35.2846 MBytes. memana : allocated an array of 35.285 Mbytes, for testing purposes. memana : allocated 66.038 Mbytes, for testing purposes. The job will continue. DATASET 19 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 19. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 48 mkmem = 60 mpssoang= 3 mpw = 4535 mqgrid = 3001 natom = 3 nfft = 110592 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 68.382 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 37.369 Mbytes ; DEN or POT disk file : 0.846 Mbytes. ================================================================================ Biggest array : cg(disk), with 37.3692 MBytes. memana : allocated an array of 37.369 Mbytes, for testing purposes. memana : allocated 68.382 Mbytes, for testing purposes. The job will continue. DATASET 20 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 20. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 48 mkmem = 60 mpssoang= 3 mpw = 4771 mqgrid = 3001 natom = 3 nfft = 110592 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 70.569 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 39.314 Mbytes ; DEN or POT disk file : 0.846 Mbytes. ================================================================================ Biggest array : cg(disk), with 39.3138 MBytes. memana : allocated an array of 39.314 Mbytes, for testing purposes. memana : allocated 70.569 Mbytes, for testing purposes. The job will continue. -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 9.6528500000E+00 9.6528500000E+00 9.6528500000E+00 Bohr amu 9.12240000E+01 1.59994000E+01 diemac 3.00000000E+00 ecut1 2.00000000E+01 Hartree ecut2 2.20000000E+01 Hartree ecut3 2.40000000E+01 Hartree ecut4 2.60000000E+01 Hartree ecut5 2.80000000E+01 Hartree ecut6 3.00000000E+01 Hartree ecut7 3.20000000E+01 Hartree ecut8 3.40000000E+01 Hartree ecut9 3.60000000E+01 Hartree ecut10 3.80000000E+01 Hartree ecut11 4.00000000E+01 Hartree ecut12 4.20000000E+01 Hartree ecut13 4.40000000E+01 Hartree ecut14 4.60000000E+01 Hartree ecut15 4.80000000E+01 Hartree ecut16 5.00000000E+01 Hartree ecut17 5.20000000E+01 Hartree ecut18 5.40000000E+01 Hartree ecut19 5.60000000E+01 Hartree ecut20 5.80000000E+01 Hartree - fftalg 112 iscf 5 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 kpt -6.25000000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 6.25000000E-02 -6.25000000E-02 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -3.12500000E-01 6.25000000E-02 -1.87500000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -2.50000000E-01 6.25000000E-02 -6.25000000E-02 -2.50000000E-01 1.25000000E-01 -6.25000000E-02 5.00000000E-01 0.00000000E+00 -1.25000000E-01 -4.37500000E-01 0.00000000E+00 -6.25000000E-02 -4.37500000E-01 6.25000000E-02 -1.87500000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 6.25000000E-02 -6.25000000E-02 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.12500000E-01 0.00000000E+00 -1.87500000E-01 -3.12500000E-01 6.25000000E-02 -1.25000000E-01 -3.12500000E-01 1.25000000E-01 -6.25000000E-02 -3.12500000E-01 1.87500000E-01 -6.25000000E-02 3.75000000E-01 0.00000000E+00 -1.25000000E-01 4.37500000E-01 0.00000000E+00 -1.87500000E-01 5.00000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 6.25000000E-02 -2.50000000E-01 -4.37500000E-01 0.00000000E+00 -1.87500000E-01 -4.37500000E-01 6.25000000E-02 -1.25000000E-01 -4.37500000E-01 1.25000000E-01 -6.25000000E-02 -4.37500000E-01 1.87500000E-01 -3.12500000E-01 -3.75000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 6.25000000E-02 -1.87500000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 -3.75000000E-01 1.87500000E-01 -6.25000000E-02 -3.75000000E-01 2.50000000E-01 -6.25000000E-02 2.50000000E-01 0.00000000E+00 -1.25000000E-01 3.12500000E-01 0.00000000E+00 -1.87500000E-01 3.75000000E-01 0.00000000E+00 -2.50000000E-01 4.37500000E-01 0.00000000E+00 -3.12500000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 6.25000000E-02 -1.87500000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 -4.37500000E-01 0.00000000E+00 -3.12500000E-01 -4.37500000E-01 6.25000000E-02 -2.50000000E-01 -4.37500000E-01 1.25000000E-01 -1.87500000E-01 -4.37500000E-01 1.87500000E-01 -1.25000000E-01 -4.37500000E-01 2.50000000E-01 -6.25000000E-02 -4.37500000E-01 3.12500000E-01 -6.25000000E-02 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.87500000E-01 0.00000000E+00 -1.87500000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.12500000E-01 0.00000000E+00 outvar_i_n : Printing only first 50 k-points. kptrlatt 8 -8 8 -8 8 8 -8 -8 8 kptrlen 7.72228000E+01 P mkmem 60 natom 3 nband 9 ndtset 20 ngfft1 30 30 30 ngfft2 30 30 30 ngfft3 32 32 32 ngfft4 32 32 32 ngfft5 36 36 36 ngfft6 36 36 36 ngfft7 36 36 36 ngfft8 36 36 36 ngfft9 40 40 40 ngfft10 40 40 40 ngfft11 40 40 40 ngfft12 40 40 40 ngfft13 45 45 45 ngfft14 45 45 45 ngfft15 45 45 45 ngfft16 45 45 45 ngfft17 48 48 48 ngfft18 48 48 48 ngfft19 48 48 48 ngfft20 48 48 48 nkpt 60 nstep 60 nsym 48 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 prtwf 0 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 1.00000000E-10 Hartree typat 1 2 2 wtk 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172 0.02344 0.01172 0.02344 0.02344 0.01172 0.01172 0.02344 0.01172 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.01172 0.01172 0.01172 0.02344 0.01172 0.02344 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.02344 0.01172 0.01172 0.01172 0.01172 0.01172 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.02344 0.02344 0.01172 0.01172 0.01172 0.01172 outvars : Printing only first 50 k-points. At line 336 of file psp1in.F90 (unit = 9, file = './40zr.psp_mod') Fortran runtime error: End of file xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.2770170545E+00 1.2770170545E+00 1.2770170545E+00 3.8310511635E+00 3.8310511635E+00 3.8310511635E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.4132125000E+00 2.4132125000E+00 2.4132125000E+00 7.2396375000E+00 7.2396375000E+00 7.2396375000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 znucl 40.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. chkinp: Checking input parameters for consistency, jdtset= 8. chkinp: Checking input parameters for consistency, jdtset= 9. chkinp: Checking input parameters for consistency, jdtset= 10. chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 13. chkinp: Checking input parameters for consistency, jdtset= 14. chkinp: Checking input parameters for consistency, jdtset= 15. chkinp: Checking input parameters for consistency, jdtset= 16. chkinp: Checking input parameters for consistency, jdtset= 17. chkinp: Checking input parameters for consistency, jdtset= 18. chkinp: Checking input parameters for consistency, jdtset= 19. chkinp: Checking input parameters for consistency, jdtset= 20. DATA TYPE INFORMATION: REAL: Data type name: REAL(DP) Kind value: 8 Precision: 15 Smallest nonnegligible quantity relative to 1: 0.22204460E-15 Smallest positive number: 0.22250739-307 Largest representable number: 0.17976931+309 INTEGER: Data type name: INTEGER(default) Kind value: 4 Bit size: 32 Largest representable number: 2147483647 LOGICAL: Data type name: LOGICAL Kind value: 4 CHARACTER: Data type name: CHARACTER Kind value: 1 ==== OpenMP parallelism is OFF ==== MPI-IO support is OFF ================================================================================ == DATASET 1 ================================================================== - nproc = 1 getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Unit cell volume ucvol= 2.2485714E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.18566 - pspini: atom type 1 psp file is ./40zr.psp_mod - pspatm: opening atomic psp file ./40zr.psp_mod - Troullier-Martins psp for element Zr Thu Oct 27 17:39:38 EDT 1994 - 40.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.092 6.343 0 2.8182005 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.621 2.683 1 3.3994115 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 9.141 12.169 1 2.5183299 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 3.37554947056294 0.06892241504968 2.31334764184227 rchrg,fchrg,qchrg |
3楼2015-09-11 14:39:29
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ABINIT Give name for formatted input file: zro.in Give name for formatted output file: zro.out Give root name for generic input files: zroi Give root name for generic output files: zroo Give root name for generic temporary files: zro .Version 7.10.4 of ABINIT .(sequential version, prepared for a i686_linux_gnu4.9 computer) .Copyright (C) 1998-2014 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Fri 11 Sep 2015. - ( at 09h55 ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 7.10.4 Build target : i686_linux_gnu4.9 Build date : 20150904 === Compiler Suite === C compiler : gnu4.9 C++ compiler : gnu4.9 Fortran compiler : gnu4.9 CFLAGS : -g -O2 -mtune=native -march=native CXXFLAGS : -g -O2 -mtune=native -march=native FCFLAGS : -g -ffree-line-length-none FC_LDFLAGS : === Optimizations === Debug level : basic Optimization level : standard Architecture : unknown_unknown === Multicore === Parallel build : no Parallel I/O : no openMP support : no GPU support : no === Connectors / Fallbacks === Connectors on : yes Fallbacks on : yes DFT flavor : none FFT flavor : none LINALG flavor : netlib-fallback MATH flavor : none TIMER flavor : abinit TRIO flavor : none === Experimental features === Bindings : @enable_bindings@ Exports : no GW double-precision : no ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Default optimizations: -O2 -mtune=native -march=native ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CPP options activated during the build: CC_GNU CXX_GNU FC_GNU HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_BACKTRACE HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FORTRAN2003 HAVE_LIBPAW_ABINIT HAVE_OS_LINUX HAVE_TIMER HAVE_TIMER_ABINIT HAVE_TIMER_SERIAL USE_MACROAVE ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> zro.in - output file -> zro.out - root for input files -> zroi - root for output files -> zroo -instrng : 41 lines of input have been read from file zro.in iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is ./40zr.psp_mod iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is ./8o.psp_mod read the values zionpsp= 4.0 , pspcod= 1 , lmax= 2 nproj = 0 1 1 0 nprojso = 0 0 0 read the values zionpsp= 6.0 , pspcod= 4 , lmax= 1 nproj = 2 0 0 0 nprojso = 0 0 0 inpspheads: deduce mpsang = 3, n1xccc =2501. invars1m : enter jdtset=1 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=2 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=3 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=4 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=5 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=6 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=7 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=8 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=9 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=10 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=11 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=12 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=13 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=14 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=15 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=16 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=17 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=18 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=19 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars1m : enter jdtset=20 invars1 : treat image number 1 symlatt : the Bravais lattice is cF (face-centered cubic) xred is defined in input file ingeo : takes atomic coordinates from input array xred symlatt : the Bravais lattice is cF (face-centered cubic) symlatt : the Bravais lattice is cF (face-centered cubic) symspgr : spgroup= 225 Fm -3 m (=Oh^5) Simple Lattice Grid invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: take the default value of fband= 1.25000000E-01 Simple Lattice Grid dtset%nelect= 16.000000000000000 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.388555E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 30 30 30 Augmented FFT divisions ................... 31 31 30 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 971 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 2.200000E+01 best grid ngfft= 30 30 30 max ecut= 2.388555E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 30 30 30 Augmented FFT divisions ................... 31 31 30 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 1124 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 2.400000E+01 best grid ngfft= 32 32 32 max ecut= 2.711619E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 32 32 32 Augmented FFT divisions ................... 33 33 32 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 1282 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 2.600000E+01 best grid ngfft= 32 32 32 max ecut= 2.711619E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 32 32 32 Augmented FFT divisions ................... 33 33 32 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 1436 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 2.800000E+01 best grid ngfft= 36 36 36 max ecut= 3.431892E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 36 36 36 Augmented FFT divisions ................... 37 37 36 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 1604 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 3.000000E+01 best grid ngfft= 36 36 36 max ecut= 3.431892E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 36 36 36 Augmented FFT divisions ................... 37 37 36 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 1798 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 3.200000E+01 best grid ngfft= 36 36 36 max ecut= 3.431892E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 36 36 36 Augmented FFT divisions ................... 37 37 36 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 1960 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 3.400000E+01 best grid ngfft= 36 36 36 max ecut= 3.431892E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 36 36 36 Augmented FFT divisions ................... 37 37 36 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 2153 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 3.600000E+01 best grid ngfft= 40 40 40 max ecut= 4.236904E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 40 40 40 Augmented FFT divisions ................... 41 41 40 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 2331 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 3.800000E+01 best grid ngfft= 40 40 40 max ecut= 4.236904E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 40 40 40 Augmented FFT divisions ................... 41 41 40 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 2546 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 4.000000E+01 best grid ngfft= 40 40 40 max ecut= 4.236904E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 40 40 40 Augmented FFT divisions ................... 41 41 40 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 2732 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 4.200000E+01 best grid ngfft= 40 40 40 max ecut= 4.236904E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 40 40 40 Augmented FFT divisions ................... 41 41 40 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 2937 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 4.400000E+01 best grid ngfft= 45 45 45 max ecut= 5.126654E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 45 45 45 Augmented FFT divisions ................... 45 45 45 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 3148 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 4.600000E+01 best grid ngfft= 45 45 45 max ecut= 5.126654E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 45 45 45 Augmented FFT divisions ................... 45 45 45 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 3372 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 4.800000E+01 best grid ngfft= 45 45 45 max ecut= 5.126654E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 45 45 45 Augmented FFT divisions ................... 45 45 45 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 3593 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 5.000000E+01 best grid ngfft= 45 45 45 max ecut= 5.126654E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 45 45 45 Augmented FFT divisions ................... 45 45 45 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 3816 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 5.200000E+01 best grid ngfft= 48 48 48 max ecut= 6.101142E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 48 48 48 Augmented FFT divisions ................... 49 49 48 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 4042 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 5.400000E+01 best grid ngfft= 48 48 48 max ecut= 6.101142E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 48 48 48 Augmented FFT divisions ................... 49 49 48 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 4282 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 5.600000E+01 best grid ngfft= 48 48 48 max ecut= 6.101142E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 48 48 48 Augmented FFT divisions ................... 49 49 48 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 4535 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=60 and mkmem = 60, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=60 and mkqmem = 60, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=60 and mk1mem = 60, ground state wf handled in core. For input ecut= 5.800000E+01 best grid ngfft= 48 48 48 max ecut= 6.101142E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 48 48 48 Augmented FFT divisions ................... 49 49 48 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 4771 DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1 P mgfft = 30 mkmem = 60 mpssoang= 3 mpw = 971 mqgrid = 3001 natom = 3 nfft = 27000 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 16.134 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 8.003 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 8.0028 MBytes. memana : allocated an array of 8.003 Mbytes, for testing purposes. memana : allocated 16.134 Mbytes, for testing purposes. The job will continue. DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getdim_nloc : deduce lmnmax = 8, lnmax = 2, lmnmaxso= 8, lnmaxso= 2. memory : analysis of memory needs |
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