Vasp Installation Enquries with Test Suite Problem
Posted: Sat Apr 06, 2013 7:24 pm
Dear All, i am compiling the vasp 4.6.38 with xeon processor e5-2440 using Intel XE Composer 2013 on centos 6.4. I am using the test suite v1 from Prof Peter Larsson from NSC. The test suite can be downloaded from here http://www.nsc.liu.se/~pla/vasptest/ . I didn't finish testing but it appears that whenever i am testing on Si , the test suite fails. Cu-fcc, Fe-bcc and TiO2 rutile are alright. Some of the test suite result is as follows. I would like to ask if there is any problem with my compilation of vasp using the makefile as given below, or there are other reasons why the Si results failed.
----------------------------------| Test suite: quick |------------------------------------
Analyzing Fe bcc spin-polarized...
* Total energy (eV)..................................................................[ OK ]
* Fermi energy (eV)..................................................................[ OK ]
* Band energy (eV)...................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Magnetic moment (uB)...............................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
Analyzing Cu fcc...
* Total energy (eV)..................................................................[ OK ]
* Fermi energy (eV)..................................................................[ OK ]
* Band energy (eV)...................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
Analyzing Si cubic diamond...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -43.392542
Expected result: -43.348092
Delta: -4.445e-02
* Fermi energy (eV)..............................................................[ FAILED ]
Actual result: 5.799864
Expected result: 5.802649
Delta: -2.785e-03
* Band energy (eV)...............................................................[ FAILED ]
Actual result: 32.002751
Expected result: 32.106471
Delta: -1.037e-01
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 15.66
Expected result: 18.34
Delta: -2.680e+00
* Stress Tensor xx component (kPa)...............................................[ FAILED ]
Actual result: 15.66
Expected result: 18.34245
Delta: -2.682e+00
* Stress Tensor yy component (kPa)...............................................[ FAILED ]
Actual result: 15.66
Expected result: 18.34245
Delta: -2.682e+00
* Stress Tensor zz component (kPa)...............................................[ FAILED ]
Actual result: 15.66
Expected result: 18.34245
Delta: -2.682e+00
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 13
Expected result: 15
Delta: -2.000e+00
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
Analyzing TiO2 rutile...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
Summary
Passed: 3
Failed: 1
Errors: 0
Status: FAILED
--------------------------------| End of test suite: quick |--------------------------------
-----------------------------------| Test suite: geoopt |-----------------------------------
Analyzing Si (only coords)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -43.392511
Expected result: -43.348076
Delta: -4.444e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 15.66
Expected result: 18.47
Delta: -2.810e+00
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 61
Expected result: 74
Delta: -1.300e+01
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Analyzing Si (only volume)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -42.826592
Expected result: -42.790252
Delta: -3.634e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 0.02
Expected result: -0.05
Delta: +7.000e-02
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 37
Expected result: 35
Delta: +2.000e+00
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Analyzing Si (only shape)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -42.872278
Expected result: -42.828497
Delta: -4.378e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 19.87
Expected result: 22.64
Delta: -2.770e+00
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 41
Expected result: 46
Delta: -5.000e+00
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Analyzing Si (everything)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -43.405432
Expected result: -43.366151
Delta: -3.928e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: -0.06
Expected result: -0.16
Delta: +1.000e-01
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 75
Expected result: 89
Delta: -1.400e+01
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Analyzing Si (cg)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -43.39251
Expected result: -43.348074
Delta: -4.444e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 15.66
Expected result: 18.47
Delta: -2.810e+00
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 78
Expected result: 107
Delta: -2.900e+01
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.............................................[ FAILED ]
Actual result: 14
Expected result: 15
Delta: -1.000e+00
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Summary
Passed: 0
Failed: 5
Errors: 0
----------------------------------| Test suite: quick |------------------------------------
Analyzing Fe bcc spin-polarized...
* Total energy (eV)..................................................................[ OK ]
* Fermi energy (eV)..................................................................[ OK ]
* Band energy (eV)...................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Magnetic moment (uB)...............................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
Analyzing Cu fcc...
* Total energy (eV)..................................................................[ OK ]
* Fermi energy (eV)..................................................................[ OK ]
* Band energy (eV)...................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
Analyzing Si cubic diamond...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -43.392542
Expected result: -43.348092
Delta: -4.445e-02
* Fermi energy (eV)..............................................................[ FAILED ]
Actual result: 5.799864
Expected result: 5.802649
Delta: -2.785e-03
* Band energy (eV)...............................................................[ FAILED ]
Actual result: 32.002751
Expected result: 32.106471
Delta: -1.037e-01
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 15.66
Expected result: 18.34
Delta: -2.680e+00
* Stress Tensor xx component (kPa)...............................................[ FAILED ]
Actual result: 15.66
Expected result: 18.34245
Delta: -2.682e+00
* Stress Tensor yy component (kPa)...............................................[ FAILED ]
Actual result: 15.66
Expected result: 18.34245
Delta: -2.682e+00
* Stress Tensor zz component (kPa)...............................................[ FAILED ]
Actual result: 15.66
Expected result: 18.34245
Delta: -2.682e+00
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 13
Expected result: 15
Delta: -2.000e+00
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
Analyzing TiO2 rutile...
* Total energy (eV)..................................................................[ OK ]
* Cell Pressure (kPa)................................................................[ OK ]
* Stress Tensor xx component (kPa)...................................................[ OK ]
* Stress Tensor yy component (kPa)...................................................[ OK ]
* Stress Tensor zz component (kPa)...................................................[ OK ]
* Stress Tensor xy component (kPa)...................................................[ OK ]
* Number of SCF iterations...........................................................[ OK ]
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
Summary
Passed: 3
Failed: 1
Errors: 0
Status: FAILED
--------------------------------| End of test suite: quick |--------------------------------
-----------------------------------| Test suite: geoopt |-----------------------------------
Analyzing Si (only coords)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -43.392511
Expected result: -43.348076
Delta: -4.444e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 15.66
Expected result: 18.47
Delta: -2.810e+00
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 61
Expected result: 74
Delta: -1.300e+01
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Analyzing Si (only volume)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -42.826592
Expected result: -42.790252
Delta: -3.634e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 0.02
Expected result: -0.05
Delta: +7.000e-02
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 37
Expected result: 35
Delta: +2.000e+00
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Analyzing Si (only shape)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -42.872278
Expected result: -42.828497
Delta: -4.378e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 19.87
Expected result: 22.64
Delta: -2.770e+00
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 41
Expected result: 46
Delta: -5.000e+00
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Analyzing Si (everything)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -43.405432
Expected result: -43.366151
Delta: -3.928e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: -0.06
Expected result: -0.16
Delta: +1.000e-01
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 75
Expected result: 89
Delta: -1.400e+01
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.................................................[ OK ]
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Analyzing Si (cg)...
* Total energy (eV)..............................................................[ FAILED ]
Actual result: -43.39251
Expected result: -43.348074
Delta: -4.444e-02
* Cell Pressure (kPa)............................................................[ FAILED ]
Actual result: 15.66
Expected result: 18.47
Delta: -2.810e+00
* Number of SCF iterations.......................................................[ FAILED ]
Actual result: 78
Expected result: 107
Delta: -2.900e+01
* POTCAR file employed...............................................................[ OK ]
* Syntax in vasprun.xml..............................................................[ OK ]
* Symmetry of cell...................................................................[ OK ]
* Number of ionic optimization steps.............................................[ FAILED ]
Actual result: 14
Expected result: 15
Delta: -1.000e+00
* RMS of direct coordinate difference................................................[ OK ]
* Length of a-vector.................................................................[ OK ]
* Length of b-vector.................................................................[ OK ]
* Length of c-vector.................................................................[ OK ]
Summary
Passed: 0
Failed: 5
Errors: 0