In most parts of Iran, water scarcity has been intensifying and posing a threat to the sustainability of agricultural production. Wheat is the dominant crop and the largest irrigation water user in Iran; hence, understanding of the crop yield-water relations in wheat across the country is essential for a sustainable production. Based on a previously calibrated hydrologic model, we modeled irrigated and rainfed wheat yield ( Y) and consumptive water use ( ET) with uncertainty analysis at a subbasin level in Iran. Simulated Y and ET were used to calculate crop water productivity ( CWP). The model was then used to analyze the impact of several stated policies to improve the agricultural system in Iran. These included: increasing the quantity of cereal production through more efficient use of land and water resources, improving activities related to soil moisture conservation and retention, and optimizing fertilizer application. Our analysis of the ratio of water use to internal renewable water resources revealed that 23 out of 30 provinces were using more than 40% of their water resources for agriculture. Twelve provinces reached a ratio of 100% and even greater, indicating severe water scarcity and groundwater resource depletion. An analysis of Y-CWP relationship showed that one unit increase in rainfed wheat yield resulted in a lesser additional water requirement than irrigated wheat, leading to a larger improvement in CWP. The inference is that a better water management in rainfed wheat, where yield is currently small, will lead to a larger marginal return in the consumed water. An assessment of improvement in soil available water capacity ( AWC) showed that 18 out of 30 provinces are more certain to save water while increasing AWC through proper soil management practices. As wheat self-sufficiency is a desired national objective, we estimated the water requirement of the year 2020 (keeping all factors except population constant) to fulfill the wheat demand. The results showed that 88% of the additional wheat production would need to be produced in the water scarce provinces. Therefore, a strategic planning in the national agricultural production and food trade to ensure sustainable water use is needed. This study lays the basis for a systematic analysis of the potentials for improving regional and national water use efficiency. The methodology used in this research, could be applied to other water scarce countries for policy impact analysis and the adoption of a sustainable agricultural strategy.