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Add tests for levelparser optimization.
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| Original file line number | Diff line number | Diff line change |
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| DBCSR| CPU Multiplication driver XSMM | ||
| **** **** ****** ** PROGRAM STARTED AT 2022-01-04 08:15:18.617 | ||
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| ******************************************************************************* | ||
| *** STARTING CELL OPTIMIZATION *** | ||
| *** BFGS *** | ||
| ******************************************************************************* | ||
|
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| CELL| Volume [angstrom^3]: 204.400073 | ||
| CELL| Vector a [angstrom]: 6.612 0.000 0.000 |a| = 6.611987 | ||
| CELL| Vector b [angstrom]: 3.306 5.726 0.000 |b| = 6.611987 | ||
| CELL| Vector c [angstrom]: 3.306 1.909 5.399 |c| = 6.611987 | ||
| CELL| Angle (b,c), alpha [degree]: 60.000000 | ||
| CELL| Angle (a,c), beta [degree]: 60.000000 | ||
| CELL| Angle (a,b), gamma [degree]: 60.000000 | ||
| CELL| Numerically orthorhombic: NO | ||
|
|
||
| Number of electrons: 32 | ||
| Number of occupied orbitals: 16 | ||
| Number of molecular orbitals: 16 | ||
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||
| Number of orbital functions: 55 | ||
| Number of independent orbital functions: 55 | ||
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||
| Extrapolation method: initial_guess | ||
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| SCF WAVEFUNCTION OPTIMIZATION | ||
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| Step Update method Time Convergence Total energy Change | ||
| ------------------------------------------------------------------------------ | ||
| 1 NoMix/Diag. 0.30E+00 0.7 0.67189130 -66.3586357464 -6.64E+01 | ||
| 2 Broy./Diag. 0.30E+00 1.0 0.17882655 -66.1732984538 1.85E-01 | ||
| 3 Broy./Diag. 0.30E+00 1.0 0.30212420 -66.1120561287 6.12E-02 | ||
| 4 Broy./Diag. 0.30E+00 1.0 0.10314316 -66.0396052328 7.25E-02 | ||
| 5 Broy./Diag. 0.30E+00 1.0 0.07263661 -65.9773953492 6.22E-02 | ||
| 6 Broy./Diag. 0.30E+00 1.0 0.00869464 -65.9801571152 -2.76E-03 | ||
| 7 Broy./Diag. 0.30E+00 1.0 0.00556617 -65.9867899352 -6.63E-03 | ||
| 8 Broy./Diag. 0.30E+00 1.0 0.00032478 -65.9877896992 -1.00E-03 | ||
| 9 Broy./Diag. 0.30E+00 1.0 0.00025348 -65.9872421704 5.48E-04 | ||
| 10 Broy./Diag. 0.30E+00 1.0 0.00000698 -65.9870636557 1.79E-04 | ||
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| *** SCF run converged in 10 steps *** | ||
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||
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| Electronic density on regular grids: -31.9999999948 0.0000000052 | ||
| Core density on regular grids: 31.9999994881 -0.0000005119 | ||
| Total charge density on r-space grids: -0.0000005066 | ||
| Total charge density g-space grids: -0.0000005066 | ||
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||
| Overlap energy of the core charge distribution: 0.00000000000000 | ||
| Self energy of the core charge distribution: -138.89582544120611 | ||
| Core Hamiltonian energy: 27.22305865194855 | ||
| Hartree energy: 56.70225640899466 | ||
| Exchange-correlation energy: -11.01655327543128 | ||
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| Total energy: -65.98706365569419 | ||
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||
| ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -65.987063970863261 | ||
|
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||
| -------- Informations at step = 0 ------------ | ||
| Optimization Method = BFGS | ||
| Total Energy = -65.9870639709 | ||
| Internal Pressure [bar] = 1407.5938745749 | ||
| Used time = 11.924 | ||
| --------------------------------------------------- | ||
|
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||
| -------------------------- | ||
| OPTIMIZATION STEP: 1 | ||
| -------------------------- | ||
|
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||
| CELL| Volume [angstrom^3]: 204.433884 | ||
| CELL| Vector a [angstrom]: 6.612 0.000 0.000 |a| = 6.612271 | ||
| CELL| Vector b [angstrom]: 3.306 5.726 0.000 |b| = 6.612274 | ||
| CELL| Vector c [angstrom]: 3.306 1.909 5.399 |c| = 6.612274 | ||
| CELL| Angle (b,c), alpha [degree]: 60.001888 | ||
| CELL| Angle (a,c), beta [degree]: 60.001414 | ||
| CELL| Angle (a,b), gamma [degree]: 60.001414 | ||
| CELL| Numerically orthorhombic: NO | ||
|
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||
| Number of electrons: 32 | ||
| Number of occupied orbitals: 16 | ||
| Number of molecular orbitals: 16 | ||
|
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||
| Number of orbital functions: 55 | ||
| Number of independent orbital functions: 55 | ||
|
|
||
| Extrapolation method: initial_guess | ||
|
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||
|
|
||
| SCF WAVEFUNCTION OPTIMIZATION | ||
|
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||
| Step Update method Time Convergence Total energy Change | ||
| ------------------------------------------------------------------------------ | ||
| 1 Broy./Diag. 0.30E+00 0.6 1.44229797 -66.3632083671 -6.64E+01 | ||
| 2 Broy./Diag. 0.30E+00 1.0 0.83085644 -66.7898367411 -4.27E-01 | ||
| 3 Broy./Diag. 0.30E+00 1.0 0.38596392 -66.3766143966 4.13E-01 | ||
| 4 Broy./Diag. 0.30E+00 1.0 0.06050568 -65.9970456474 3.80E-01 | ||
| 5 Broy./Diag. 0.30E+00 1.0 0.03858035 -65.9314554200 6.56E-02 | ||
| 6 Broy./Diag. 0.30E+00 1.0 0.00891794 -65.9706562037 -3.92E-02 | ||
| 7 Broy./Diag. 0.30E+00 1.0 0.00193520 -65.9860906608 -1.54E-02 | ||
| 8 Broy./Diag. 0.30E+00 1.0 0.00065333 -65.9875824012 -1.49E-03 | ||
| 9 Broy./Diag. 0.30E+00 1.0 0.00006695 -65.9873389351 2.43E-04 | ||
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| *** SCF run converged in 9 steps *** | ||
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||
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| Electronic density on regular grids: -31.9999898783 0.0000101217 | ||
| Core density on regular grids: 31.9999994892 -0.0000005108 | ||
| Total charge density on r-space grids: 0.0000096109 | ||
| Total charge density g-space grids: 0.0000096109 | ||
|
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||
| Overlap energy of the core charge distribution: 0.00000000000000 | ||
| Self energy of the core charge distribution: -138.89582544120611 | ||
| Core Hamiltonian energy: 27.22275912344059 | ||
| Hartree energy: 56.70220022668465 | ||
| Exchange-correlation energy: -11.01647284404767 | ||
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||
| Total energy: -65.98733893512855 | ||
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||
| ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -65.987065055552009 | ||
|
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||
| -------- Informations at step = 1 ------------ | ||
| Optimization Method = BFGS | ||
| Total Energy = -65.9870650556 | ||
| Internal Pressure [bar] = 1391.5823882786 | ||
| Real energy change = -0.0000010847 | ||
| Predicted change in energy = -0.0000005585 | ||
| Scaling factor = 0.0000000000 | ||
| Step size = 0.0006612580 | ||
| Trust radius = 0.4724315332 | ||
| Decrease in energy = YES | ||
| Used time = 11.068 | ||
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||
| Convergence check : | ||
| Max. step size = 0.0006612580 | ||
| Conv. limit for step size = 0.0100000000 | ||
| Convergence in step size = YES | ||
| RMS step size = 0.0002491177 | ||
| Conv. limit for RMS step = 0.0100000000 | ||
| Convergence in RMS step = YES | ||
| Max. gradient = 0.0006529337 | ||
| Conv. limit for gradients = 0.0100000000 | ||
| Conv. in gradients = YES | ||
| RMS gradient = 0.0002461910 | ||
| Conv. limit for RMS grad. = 0.0500000000 | ||
| Conv. in RMS gradients = YES | ||
| Pressure Deviation [bar] = 1424.4356736004 | ||
| Pressure Tolerance [bar] = 100.0000000000 | ||
| Conv. for PRESSURE = NO | ||
| --------------------------------------------------- | ||
|
|
||
| -------------------------- | ||
| OPTIMIZATION STEP: 2 | ||
| -------------------------- | ||
|
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||
| CELL| Volume [angstrom^3]: 207.291619 | ||
| CELL| Vector a [angstrom]: 6.636 0.000 0.000 |a| = 6.636193 | ||
| CELL| Vector b [angstrom]: 3.306 5.754 0.000 |b| = 6.636448 | ||
| CELL| Vector c [angstrom]: 3.306 1.909 5.428 |c| = 6.636460 | ||
| CELL| Angle (b,c), alpha [degree]: 60.159492 | ||
| CELL| Angle (a,c), beta [degree]: 60.119661 | ||
| CELL| Angle (a,b), gamma [degree]: 60.119604 | ||
| CELL| Numerically orthorhombic: NO | ||
|
|
||
| Number of electrons: 32 | ||
| Number of occupied orbitals: 16 | ||
| Number of molecular orbitals: 16 | ||
|
|
||
| Number of orbital functions: 55 | ||
| Number of independent orbital functions: 55 | ||
|
|
||
| Extrapolation method: initial_guess | ||
|
|
||
|
|
||
| SCF WAVEFUNCTION OPTIMIZATION | ||
|
|
||
| Step Update method Time Convergence Total energy Change | ||
| ------------------------------------------------------------------------------ | ||
| 1 Broy./Diag. 0.30E+00 0.6 0.10201057 -65.9858929222 -6.60E+01 | ||
| 2 Broy./Diag. 0.30E+00 0.9 0.00690827 -66.0040038434 -1.81E-02 | ||
| 3 Broy./Diag. 0.30E+00 0.9 0.00557996 -65.9943182937 9.69E-03 | ||
| 4 Broy./Diag. 0.30E+00 0.9 0.00153829 -65.9875747545 6.74E-03 | ||
| 5 Broy./Diag. 0.30E+00 0.9 0.00004035 -65.9863085923 1.27E-03 | ||
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| *** SCF run converged in 5 steps *** | ||
|
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||
|
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||
| Electronic density on regular grids: -32.0000072648 -0.0000072648 | ||
| Core density on regular grids: 31.9999994863 -0.0000005137 | ||
| Total charge density on r-space grids: -0.0000077785 | ||
| Total charge density g-space grids: -0.0000077785 | ||
|
|
||
| Overlap energy of the core charge distribution: 0.00000000000000 | ||
| Self energy of the core charge distribution: -138.89582544120611 | ||
| Core Hamiltonian energy: 27.20749465766189 | ||
| Hartree energy: 56.71104695531949 | ||
| Exchange-correlation energy: -11.00902476407980 | ||
|
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||
| Total energy: -65.98630859230452 | ||
|
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||
| ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -65.987107673981797 | ||
|
|
||
| -------- Informations at step = 2 ------------ | ||
| Optimization Method = BFGS | ||
| Total Energy = -65.9871076740 | ||
| Internal Pressure [bar] = 89.8303996860 | ||
| Real energy change = -0.0000426184 | ||
| Predicted change in energy = -0.0000464395 | ||
| Scaling factor = 0.0000000000 | ||
| Step size = 0.0555865836 | ||
| Trust radius = 0.4724315332 | ||
| Decrease in energy = YES | ||
| Used time = 7.038 | ||
|
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||
| Convergence check : | ||
| Max. step size = 0.0555865836 | ||
| Conv. limit for step size = 0.0100000000 | ||
| Convergence in step size = NO | ||
| RMS step size = 0.0209591157 | ||
| Conv. limit for RMS step = 0.0100000000 | ||
| Convergence in RMS step = NO | ||
| Max. gradient = 0.0000692491 | ||
| Conv. limit for gradients = 0.0100000000 | ||
| Conv. in gradients = YES | ||
| RMS gradient = 0.0000352224 | ||
| Conv. limit for RMS grad. = 0.0500000000 | ||
| Conv. in RMS gradients = YES | ||
| Pressure Deviation [bar] = 122.6836850078 | ||
| Pressure Tolerance [bar] = 100.0000000000 | ||
| Conv. for PRESSURE = NO | ||
| --------------------------------------------------- | ||
|
|
||
| -------------------------- | ||
| OPTIMIZATION STEP: 3 | ||
| -------------------------- | ||
|
|
||
| CELL| Volume [angstrom^3]: 207.386966 | ||
| CELL| Vector a [angstrom]: 6.637 0.000 0.000 |a| = 6.637017 | ||
| CELL| Vector b [angstrom]: 3.306 5.755 0.000 |b| = 6.637262 | ||
| CELL| Vector c [angstrom]: 3.306 1.909 5.429 |c| = 6.637274 | ||
| CELL| Angle (b,c), alpha [degree]: 60.164238 | ||
| CELL| Angle (a,c), beta [degree]: 60.123286 | ||
| CELL| Angle (a,b), gamma [degree]: 60.123227 | ||
| CELL| Numerically orthorhombic: NO | ||
|
|
||
| Number of electrons: 32 | ||
| Number of occupied orbitals: 16 | ||
| Number of molecular orbitals: 16 | ||
|
|
||
| Number of orbital functions: 55 | ||
| Number of independent orbital functions: 55 | ||
|
|
||
| Extrapolation method: initial_guess | ||
|
|
||
|
|
||
| SCF WAVEFUNCTION OPTIMIZATION | ||
|
|
||
| Step Update method Time Convergence Total energy Change | ||
| ------------------------------------------------------------------------------ | ||
| 1 Broy./Diag. 0.30E+00 0.6 0.03949174 -65.9870656651 -6.60E+01 | ||
| 2 Broy./Diag. 0.30E+00 0.9 0.00018643 -65.9878339434 -7.68E-04 | ||
| 3 Broy./Diag. 0.30E+00 0.9 0.00016090 -65.9874134035 4.21E-04 | ||
| 4 Broy./Diag. 0.30E+00 0.9 0.00005462 -65.9871352547 2.78E-04 | ||
|
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| *** SCF run converged in 4 steps *** | ||
|
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||
|
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||
| Electronic density on regular grids: -32.0000195923 -0.0000195923 | ||
| Core density on regular grids: 31.9999994859 -0.0000005141 | ||
| Total charge density on r-space grids: -0.0000201064 | ||
| Total charge density g-space grids: -0.0000201064 | ||
|
|
||
| Overlap energy of the core charge distribution: 0.00000000000000 | ||
| Self energy of the core charge distribution: -138.89582544120611 | ||
| Core Hamiltonian energy: 27.20670706730761 | ||
| Hartree energy: 56.71083177759095 | ||
| Exchange-correlation energy: -11.00884865841195 | ||
|
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||
| Total energy: -65.98713525471950 | ||
|
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||
| ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -65.987107704050743 | ||
|
|
||
| -------- Informations at step = 3 ------------ | ||
| Optimization Method = BFGS | ||
| Total Energy = -65.9871077041 | ||
| Internal Pressure [bar] = 48.7985876322 | ||
| Real energy change = -0.0000000301 | ||
| Predicted change in energy = -0.0000000603 | ||
| Scaling factor = 0.0000000000 | ||
| Step size = 0.0018122576 | ||
| Trust radius = 0.4724315332 | ||
| Decrease in energy = YES | ||
| Used time = 6.043 | ||
|
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||
| Convergence check : | ||
| Max. step size = 0.0018122576 | ||
| Conv. limit for step size = 0.0100000000 | ||
| Convergence in step size = YES | ||
| RMS step size = 0.0006979853 | ||
| Conv. limit for RMS step = 0.0100000000 | ||
| Convergence in RMS step = YES | ||
| Max. gradient = 0.0000646603 | ||
| Conv. limit for gradients = 0.0100000000 | ||
| Conv. in gradients = YES | ||
| RMS gradient = 0.0000350991 | ||
| Conv. limit for RMS grad. = 0.0500000000 | ||
| Conv. in RMS gradients = YES | ||
| Pressure Deviation [bar] = 81.6518729540 | ||
| Pressure Tolerance [bar] = 100.0000000000 | ||
| Conv. for PRESSURE = YES | ||
| --------------------------------------------------- | ||
|
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| ******************************************************************************* | ||
| *** GEOMETRY OPTIMIZATION COMPLETED *** | ||
| ******************************************************************************* | ||
|
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| Reevaluating energy at the minimum | ||
|
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| CELL| Volume [angstrom^3]: 207.386966 | ||
| CELL| Vector a [angstrom]: 6.637 0.000 0.000 |a| = 6.637017 | ||
| CELL| Vector b [angstrom]: 3.306 5.755 0.000 |b| = 6.637262 | ||
| CELL| Vector c [angstrom]: 3.306 1.909 5.429 |c| = 6.637274 | ||
| CELL| Angle (b,c), alpha [degree]: 60.164238 | ||
| CELL| Angle (a,c), beta [degree]: 60.123286 | ||
| CELL| Angle (a,b), gamma [degree]: 60.123227 | ||
| CELL| Numerically orthorhombic: NO | ||
|
|
||
| Number of electrons: 32 | ||
| Number of occupied orbitals: 16 | ||
| Number of molecular orbitals: 16 | ||
|
|
||
| Number of orbital functions: 55 | ||
| Number of independent orbital functions: 55 | ||
|
|
||
| Extrapolation method: initial_guess | ||
|
|
||
|
|
||
| SCF WAVEFUNCTION OPTIMIZATION | ||
|
|
||
| Step Update method Time Convergence Total energy Change | ||
| ------------------------------------------------------------------------------ | ||
| 1 Broy./Diag. 0.30E+00 0.6 0.00000607 -65.9871077041 -6.60E+01 | ||
|
|
||
| *** SCF run converged in 1 steps *** | ||
|
|
||
|
|
||
| Electronic density on regular grids: -31.9999999997 0.0000000003 | ||
| Core density on regular grids: 31.9999994859 -0.0000005141 | ||
| Total charge density on r-space grids: -0.0000005138 | ||
| Total charge density g-space grids: -0.0000005138 | ||
|
|
||
| Overlap energy of the core charge distribution: 0.00000000000000 | ||
| Self energy of the core charge distribution: -138.89582544120611 | ||
| Core Hamiltonian energy: 27.20676302077408 | ||
| Hartree energy: 56.71080148590443 | ||
| Exchange-correlation energy: -11.00884676952314 | ||
|
|
||
| Total energy: -65.98710770405074 | ||
|
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||
| ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -65.987107704050743 |
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